Journal articles: 'Orbital contribution'

1

Swartz, J. M., E. K. Weitzel, and K. C. McMains. "Contribution of the medial orbital floor to endoscopic orbital decompression." Rhinology journal 49, no. 1 (March 1, 2011): 80–83. http://dx.doi.org/10.4193/rhino09.185.

Full text

Abstract:

PROBLEM: This study explores contribution of the orbital floor to mechanical outcomes of orbital decompressions. METHOD OF STUDY: Endoscopic medial wall orbital decompressions with and without extensive medial orbital floor removal (OFR) were performed on opposite sides of ten thawed fresh-frozen cadaver heads Bone removal was compared on pre- and post-dissection CT scans and after orbital exenteration. RESULTS: Bony removal in the anterior orbital apex was significantly better after OFR (117 vs 66, p < 0.0001). An average of 10.3% (range 0 - 45.5%) of the orbital floor directly under the globe was removed with the OFR technique. The orbital floor preservation (OFP) technique resulted in average bone removal of 3.6 cm2, whereas OFR decompression resulted in average of 5.7 cm2 (p = 0.0003). Post-operative recession of the globe was significant in both arms of the study relative to the unoperated state (OFP averaged 2.99 mm decompression, p = 0.001 and OFR averaged 4.25 mm decompression, p = 0.02). CONCLUSIONS: Endoscopic removal of the medial orbital floor when performed in addition to medial wall decompression removes > 60% more orbital bone and an additional 51 of orbital apex bone. Extensive endoscopic removal of the mid-portion of the medial orbital floor results in bone loss beneath the globe itself.

APA, Harvard, Vancouver, ISO, and other styles

2

Trapp, Melissa L., Jonathan K. Watts, Noham Weinberg, and B. Mario Pinto. "Component analysis of the X-C-Y anomeric effect (X = O, S; Y = F, OMe, NHMe) by DFT molecular orbital calculations and natural bond orbital analysis." Canadian Journal of Chemistry 84, no. 4 (April 1, 2006): 692–701. http://dx.doi.org/10.1139/v06-048.

Full text

Abstract:

Six 2-Y-substituted oxacyclohexane and thiacyclohexane heterocycles (Y = F, OMe, NHMe) were examined using DFT molecular orbital calculations. Natural bond orbital (NBO) analysis of the total energy behaviour yielded the orbital-interaction factors contributing to the conformational equilibria. The dipole moments of the optimized systems were used to estimate the electrostatic contributions to the anomeric effect. The primary determinant of the X-C-Y anomeric effect was found to be the orbital interaction components associated with the combined endo- and exo-anomeric effects acting in concert in the axial conformers. Electrostatic interactions made a contribution to the observed conformer stabilization in all cases, but did not account for the relative magnitudes of the energy differences among conformers of homologous molecules. In the case of the methylamino substituent, accentuated steric interactions in the axial conformer precluded stabilization by the exo-anomeric interaction and consequently, the net endo/exo anomeric stabilization did not dominate the conformational equilibria.Key words: anomeric effect, component analysis, natural bond orbital analysis, electrostatic, steric, and orbital interaction effects.

APA, Harvard, Vancouver, ISO, and other styles

3

Momeni-Feili, Maryam, Firooz Arash, Fatemeh Taghavi-Shahri, and Abolfazl Shahveh. "Contribution of orbital angular momentum to the nucleon spin." International Journal of Modern Physics A 32, no. 06n07 (March 8, 2017): 1750036. http://dx.doi.org/10.1142/s0217751x17500361.

Full text

Abstract:

We have calculated the orbital angular momentum of quarks and gluons in the nucleon. The calculations are carried out in the next to leading order utilizing the so-called valon model. It is found that the average quark orbital angular momentum is positive, but small, and the average gluon orbital angular momentum is negative and large. We also report on some regularities about the total angular momentum of the quarks and the gluon, as well as on the orbital angular momentum of the separate partons. We have also provided partonic angular momentum, [Formula: see text] as a function of [Formula: see text].

APA, Harvard, Vancouver, ISO, and other styles

4

Janicki, Rafał, and Przemysław Starynowicz. "Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate – insight into GdIII—OH2 bonding." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76, no. 4 (July 8, 2020): 572–80. http://dx.doi.org/10.1107/s2052520620006903.

Full text

Abstract:

The experimental charge-density distribution in [Gd(H2O)9](CF3SO3)3 has been analysed and compared with the theoretical density functional theory calculations. Although the Gd—OH2 bonds are mainly ionic, a covalent contribution is detectable when inspecting both the topological parameters of these bonds and the natural bond orbital results. This contribution originates from small electron transfer from the lone pairs of oxygen atoms to empty 5d and 6s spin orbitals of Gd3+.

APA, Harvard, Vancouver, ISO, and other styles

5

Lein, Matthias, and Gernot Frenking. "Chemical Bonding in Octahedral XeF6 and SF6." Australian Journal of Chemistry 57, no. 12 (2004): 1191. http://dx.doi.org/10.1071/ch04113.

Full text

Abstract:

Quantum chemical density functional theory calculations have been carried out for octahedral XeF6 and SF6 at the BP86/TZ2P level with relativistic effects included by the ZORA approximation. The energy decomposition analysis of XeF6 and SF6 using neutral and charged fragments EF5 + F and EF5+ + F− as well as E + F6 and E6+ + F66− indicates that the dominant E–F orbital interactions take place between σ-orbitals which have t1u symmetry in the octahedral point group. The contribution of the a1g orbitals is negligible in the 16 valence electron compound XeF6. The a1g contribution becomes larger in the 14 valence electron species SF6 but it is less important than the t1u term. The bonding between the neutral species comes mainly from covalent (orbital) interactions but the quasiclassical electrostatic attraction significantly contributes to the attractive interactions. The bonding which comes from the ΔEorb term is compensated by the Pauli repulsion ΔEPauli. The sum of ΔEorb and ΔEPauli is repulsive for XeF6 and SF6, which would not be stable molecules without quasiclassical electrostatic attraction.

APA, Harvard, Vancouver, ISO, and other styles

6

Dahal, Shiva, Gyanu Kafle, Gopi Chandra Kaphle, and Narayan Prasad Adhikari. "Study of Electronic and Magnetic Properties of CuPd, CuPt, Cu₃Pd and Cu₃Pt: Tight Binding Linear Muffin-Tin Orbitals Approach." Journal of Institute of Science and Technology 19, no. 1 (November 8, 2015): 137–44. http://dx.doi.org/10.3126/jist.v19i1.13839.

Full text

Abstract:

Electronic structure of ordered alloys CuPd, CuPt, Cu3Pd and Cu3Pt have been studied using Tight Binding Linear Muffin-Tin Orbitals Atomic Sphere Approximation (TB-LMTO-ASA). For the electronic properties, we have performed band structure calculations. Our findings show that all the systems considered are metallic in nature. To know the contribution of the orbitals in the bands, the system is analyzed via fat bands which reveal most of the contributions on valence band for CuPd, CuPt, Cu3Pd and Cu3Pt is from d-orbital and on conduction band is from s and p-orbitals. We have also checked the magnetic properties of the alloys. The density of states for spin up and spin down electrons have found to be same in each and every steps, showing non-magnetic nature of CuPd, CuPt, Cu3Pd and Cu3Pt.Journal of Institute of Science and Technology, 2014, 19(1): 137-144

APA, Harvard, Vancouver, ISO, and other styles

7

Crespo, Paula M., Oscar F. Odio, and Edilso Reguera. "Photochemistry of Metal Nitroprussides: State-of-the-Art and Perspectives." Photochem 2, no. 2 (May 31, 2022): 390–404. http://dx.doi.org/10.3390/photochem2020027.

Full text

Abstract:

This contribution summarizes the current state in the photochemistry of metal nitroprussides, which is dominated by the electronic structure of the nitrosyl group. From the combination of p orbitals of the nitrogen and oxygen atoms in the NO+ ligand, a π*NO molecular orbital of relatively low energy is formed, which has π*2px and π*2py character. This is a double degenerate orbital. When the nitrosyl group is found coordinated to the iron atom in the nitroprusside ion, the availability of that low energy π*NO orbital results in light-induced electronic transitions from the iron atom dxy, dxz and dyz orbitals, 2b2 (xy) → 7e (π*NO) and 6e (xz,yz) → 7e (π*NO), which are observed at 498 and 394 nm, respectively. These light-induced transitions and the possibility of NO isomer formation dominate the photochemistry of metal nitroprussides. In this feature paper, we discuss the implications of such transitions in the stability of coordination compounds based on the nitroprusside ion in the presence of water molecules for both 3D and 2D structures, including the involved degradation mechanisms. These photo-induced electronic transitions modify the physical and functional properties of solids where the nitroprusside ion forms part of their structure and appear as an opportunity for tuning their magnetic, electrical, optical and as energy-applied materials, for instance. This contribution illustrates these opportunities with results from some recently reported studies, and possible research subjects, even some not explored, are mentioned.

APA, Harvard, Vancouver, ISO, and other styles

8

Sazonov, Andrew, Vladimir Hutanu, Martin Meven, and Gernot Heger. "Orbital contribution to the magnetic moment in Co2SiO4." Acta Crystallographica Section A Foundations of Crystallography 65, a1 (August 16, 2009): s68—s69. http://dx.doi.org/10.1107/s0108767309098675.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Nauenberg, Michael. "Robert Hooke?s Seminal Contribution to Orbital Dynamics." Physics in Perspective 7, no. 1 (March 2005): 4–34. http://dx.doi.org/10.1007/s00016-004-0226-y.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Wang, Ruijing, Shubin Yang, and Qingzhong Li. "Coinage-Metal Bond between [1.1.1]Propellane and M2/MCl/MCH3 (M = Cu, Ag, and Au): Cooperativity and Substituents." Molecules 24, no. 14 (July 17, 2019): 2601. http://dx.doi.org/10.3390/molecules24142601.

Full text

Abstract:

A coinage-metal bond has been predicted and characterized in the complexes of [1.1.1]propellane (P) and M2/MCl/MCH3 (M = Cu, Ag, and Au). The interaction energy varies between −16 and −47 kcal/mol, indicating that the bridgehead carbon atom of P has a good affinity for the coinage atom. The coinage-metal bond becomes stronger in the Ag < Cu < Au sequence. Relative to M2, both MCl and MCH3 engage in a stronger coinage-metal bond, both -Cl and -CH3 groups showing an electron-withdrawing property. The formation of coinage-metal bonding is mainly attributed to the donation orbital interactions from the occupied C-C orbital into the empty metal orbitals and a back-donation from the occupied d orbital of metal into the empty C-C anti-bonding orbital. In most complexes, the coinage-metal bond is dominated by electrostatic interaction, with moderate contribution of polarization. When P binds simultaneously with two coinage donors, negative cooperativity is found. Moreover, this cooperativity is prominent for the stronger coinage-metal bond.

APA, Harvard, Vancouver, ISO, and other styles

11

Desjonquères, M. C., C. Barreteau, G. Autès, and D. Spanjaard. "Orbital contribution to the magnetic properties of nanowires: is the orbital polarization ansatz justified?" European Physical Journal B 55, no. 1 (January 2007): 23–27. http://dx.doi.org/10.1140/epjb/e2007-00043-5.

Full text

APA, Harvard, Vancouver, ISO, and other styles

12

GALVAN, DONALD H. "ELECTRONIC STRUCTURE CALCULATIONS FOR MoSe2 USING EXTENDED HUCKEL TIGHT-BINDING METHOD." Modern Physics Letters B 18, no. 01 (January 10, 2004): 35–44. http://dx.doi.org/10.1142/s0217984904006561.

Full text

Abstract:

To gain insight into the electronic properties of MoSe 2 (molybdenum selenide, also known as drysdallite), electronic structure calculations, total and projected density of states, crystal orbital overlap population and Mulliken population analysis were performed. The calculated energy bands depict a semiconductor behavior with a direct gap (at K) of 0.91 eV and an indirect gap (from Γ to K) of 3.6 eV, respectively. Total and projected density of states provided information about the contribution from each orbital of each atom to the total density of states. Moreover, the bonding strength between some atoms within the unit cell was obtained. Mulliken population analysis corroborates the electron filling of the Mo dz2 orbitals in agreement with another experimental and theoretical results.

APA, Harvard, Vancouver, ISO, and other styles

13

Xu, Yuanfeng, Ke Xu, and Hao Zhang. "First-Principles Calculations of Angular and Strain Dependence on Effective Masses of Two-Dimensional Phosphorene Analogues (Monolayer α-Phase Group-IV Monochalcogenides MX)." Molecules 24, no. 3 (February 12, 2019): 639. http://dx.doi.org/10.3390/molecules24030639.

Full text

Abstract:

Group IV monochalcogenides M X (M = Ge, Sn; X = S, Se)-semiconductor isostructure to black phosphorene-have recently emerged as promising two-dimensional materials for ultrathin-film photovoltaic applications owing to the fascinating electronic and optical properties. Herein, using first-principles calculations, we systematically investigate the orbital contribution electronic properties, angular and strain dependence on the carrier effective masses of monolayer M X . Based on analysis on the orbital-projected band structure, the VBMs are found to be dominantly contributed from the p z orbital of X atom, while the CBM is mainly dominated by p x or p y orbital of M atom. 2D SnS has the largest anisotropy ratio due to the lacking of s orbital contribution which increases the anisotropy. Moreover, the electron/hole effective masses along the x direction have the steeper tendency of increase under the uniaxial tensile strain compared to those along y direction.

APA, Harvard, Vancouver, ISO, and other styles

14

Neupane, H. K., and N. P. Adhikari. "Structural, Electronic and Magnetic Properties of Impurities Defected Graphene/MoS2 Van Der Waals Heterostructure: First-principles Study." Journal of Nepal Physical Society 7, no. 2 (June 30, 2021): 1–8. http://dx.doi.org/10.3126/jnphyssoc.v7i2.38578.

Full text

Abstract:

Two-dimensional (2D) pristine and defected van der Waals (vdW) heterostructure (HS) materials open up fortune in nanoelectronic and optoelectronic devices. So, they are compatible for designing in the fields of device applications. In the present work, we studied structural, electronic and magnetic properties of vdW (HS) graphene/MoS2 ((HS)G/MoS2), Nb impurity defect in vdW (HS) graphene/MoS2 (Nb-(HS)G/MoS2), and Tc impurity defect in vdW (HS) graphene/MoS2 (Tc-(HS)G/MoS2) materials by using spin-polarized DFT-D2 method. We examined the structure of these materials, and found that they are stable. Based on band structure analysis, we found that (HS)G/MoS2, Nb-(HS)G/MoS2 and Tc-(HS)G/MoS2 have metallic characteristics. Also, (HS)G/MoS2 and Tc-(HS)G/MoS2 materials have n-type Schottky contact, while Nb-(HS)G/MoS2 material has p-type Schottky contact. To understand the magnetic properties of materials, we have used DoS, IDoS and PDoS calculations. We found that (HS)G/MoS2 is a non-magnetic material, but Nb-(HS)G/MoS2 and Tc-(HS)G/MoS2 are magnetic materials. Magnetic moment of Nb-(HS)G/MoS2 and Tc-(HS)G/MoS2 materials are -0.24 μB/cell and +0.07μB/cell values respectively from DoS/PDoS calculations, and 0.26 μB/cell and 0.08μB/cell values respectively from IDoS calculations. Up-spin and down-spin states of electrons in 2p orbital of C atoms, 3p orbital of S atoms, 4d orbital of Mo atoms, 4d orbital of Tc atom in Tc-(HS)G/MoS2, and 2p orbital of C atoms, 3p orbital of S atoms, 4p & 4d orbitals of Mo atoms, 4p & 4d orbitals of Nb atom in Nb-(HS)G/MoS2 have major contribution for the development of magnetic moment.

APA, Harvard, Vancouver, ISO, and other styles

15

Jeziorska, Małgorzata, Robert Bukowski, Wojciech Cencek, Michał Jaszuński, Bogumił Jeziorski, and Krzysztof Szalewicz. "On the Performance of Bond Functions and Basis Set Extrapolation Techniques in High-Accuracy Calculations of Interatomic Potentials. A Helium Dimer Study." Collection of Czechoslovak Chemical Communications 68, no. 3 (2003): 463–88. http://dx.doi.org/10.1135/cccc20030463.

Full text

Abstract:

Helium dimer interaction energies, Eint, obtained recently using the Gaussian geminal implementation of the coupled cluster doubles (CCD) and singles and doubles (CCSD) theory, were employed to evaluate the performance of conventional orbital calculations applying the correlation-consistent polarized valence X-tuple zeta (cc-pVXZ) bases, with X ranging from 4 to 7, and very large sets of bond functions. We found that while the bond functions improve dramatically the convergence of the doubles and triples contribution to the interaction energy, these functions are inefficient or even counterproductive in predicting the effect of the single excitations and the small contribution beyond the CCSD(T) (CCSD model with noniterative account of triple excitations) level of electronic structure theory. We also found that bond functions are very effective in extrapolation techniques. Using simple two-point extrapolations based on the single-power laws X-2 and X-3 for the basis set truncation error, the Gaussian geminal CCSD result for Eint, equal to -9.150 ± 0.001 K at the equilibrium interatomic distance of R = 5.6 bohr, could be reproduced with an error of 2-3 mK. Linear extrapolation of the functional dependence of the CCSD energy on the value of the second-order Møller-Plesset energy and the use of the known accurate value of the latter leads to an even smaller error. Using these extrapolation techniques with basis sets up to doubly augmented septuple-zeta quality and containing large sets of bond functions, we estimated the contribution of triple excitations within the CCSD(T) model to be -1.535 ± 0.002 K, with the error bars reflecting the spread of extrapolated results. The contribution beyond the CCSD(T) model, estimated from full configuration interaction (FCI) calculations with up to 255 orbitals, amounts to -0.323 ± 0.005 K. Combining the Gaussian geminal value of the CCSD energy with the orbital estimations of the CCSD(T) and FCI contributions, we found that Eint = -11.008 ± 0.008 K. This value is consistent with recent high-level orbital computations (van Mourik T., Dunning T. H.: J. Chem. Phys. 1999, 111, 9246; Klopper W.: J. Chem. Phys. 2001, 115, 761) but has substantially tighter error bounds. It differs somewhat, however, from the value of -10.98 ± 0.02 K obtained recently from the "exact" quantum Monte Carlo calculations (Anderson J. B.: J. Chem. Phys. 2001, 115, 4546).

APA, Harvard, Vancouver, ISO, and other styles

16

Zharikov, S., and G. Tovmassian. "CVs Around the Minimum Orbital Period." Acta Polytechnica CTU Proceedings 2, no. 1 (February 23, 2015): 41–45. http://dx.doi.org/10.14311/app.2015.02.0041.

Full text

Abstract:

We discussed features of Cataclysmic Variables at the period minimum. In general, most of them must be WZ Sge-type objects. Main characteristics of the prototype star (WZ Sge) are discussed. A part of WZ Sge-type objects has evolved past the period limit and formed the bounce back systems. We also explore conditions and structure of accretion disks in such systems. We show that the accretion disk in a system with extreme mass ratio grows in size reaching a 2:1 resonance radius and are relatively cool. They also become largely optically thin in the continuum, contributing to the total flux less than the stellar components of the system. In contrast, the viscosity and the temperature in spiral arms formed at the outer edge of the disk are higher and their contribution in continuum plays an increasingly important role. We model such disks and generate light curves which successfully simulate the observed double-humped light curves in the quiescence.

APA, Harvard, Vancouver, ISO, and other styles

17

MIZUMAKI, MASAICHIRO, KENJI YOSHII, NAOMI KAWAMURA, and MAKOTO NAKAZAWA. "MCD STUDIES IN 2p AND 3d XAS OF La1-xSrxCoO3." Surface Review and Letters 09, no. 02 (April 2002): 855–59. http://dx.doi.org/10.1142/s0218625x02003056.

Full text

Abstract:

Magnetic circular dichroism (MCD) spectra of La 1-x Sr x CoO 3 have been measured at Co 1s and 2p XAS, La 3d and 2p XAS. The contribution of the orbital moment to the total magnetic moment of Co ions became larger with the Sr composition of the La 1-x Sr x CoO 3 system increasing. There was no polarization of the 4f orbital in La but the 5d orbital in La was polarized by the hybridization between the Co 3d orbital and the La 5d orbital.

APA, Harvard, Vancouver, ISO, and other styles

18

Awobode, A. M. "Precision measurement of the electron orbital gyromagnetic factor: relativistic contributions from zitterbewegung." Canadian Journal of Physics 99, no. 8 (August 2021): 696–702. http://dx.doi.org/10.1139/cjp-2020-0430.

Full text

Abstract:

The contribution, by zitterbewegung, to a probable correction to the electron orbital g-factor is calculated. For an electron in a magnetic field, the orbital g-factor gL is not equal to 1 exactly, and the calculated anomaly, compared with the experimentally observed values, are in reasonable agreement, both in sign and order of magnitude. The contribution of zitterbewegung to the linewidth or broadening of a Landau level is calculated. An expression for the lifetime of a state is derived, showing that the electron is placed, due to zitterbewegung, in a state with a finite lifetime, with the probable emission/absorption of massless particles. The expected anomaly in the electron orbital g-factor may be measured using high-precision spectroscopic techniques.

APA, Harvard, Vancouver, ISO, and other styles

19

Di Sisto, Romina P., Adrián Brunini, and Gonzalo C. de Elía. "The contribution of plutinos to the Centaur population." Proceedings of the International Astronomical Union 5, S263 (August 2009): 89–92. http://dx.doi.org/10.1017/s1743921310001559.

Full text

Abstract:

AbstractWe present a study of the dynamical evolution of plutinos recently escaped from the resonance through numerical simulations. It was shown in previous works the existence of weakly chaotic orbits in the plutino population that diffuse very slowly finally diving into a strong chaotic region. These orbits correspond to long-term plutino escapers and then represent the plutinos that are escaping from the resonance at present. Then, we divided the numerical simulation in two parts. First, we develop a numerical simulation of 20,000 test particles in the resonance in order to detect the long-term escapers. We set the initial orbital elements such that cover the present observational range of orbital elements of plutinos. Second, we perform a numerical simulation of the selected escaped plutinos in order to study their dynamical post escaped behavior. We describe and characterize the routes of escape of plutinos and their evolution in the Centaur zone. Also, we obtain that Centaurs coming from plutinos would represent a fraction of less than 6% of the total Centaur population.

APA, Harvard, Vancouver, ISO, and other styles

20

Iwanaga, Joe, Mi-Sun Hur, Shogo Kikuta, Soichiro Ibaragi, Koichi Watanabe, and R. Shane Tubbs. "Anatomical contribution of the orbicularis oculi to the zygomaticus major: An improved understanding of the smile with consideration for facial cosmetic procedures." PLOS ONE 17, no. 7 (July 28, 2022): e0272060. http://dx.doi.org/10.1371/journal.pone.0272060.

Full text

Abstract:

The aim of the present study was to determine the contribution of the orbicularis oculi (OOc) to the zygomaticus major (Zmj) in connecting the orbital region to the corner of the mouth. The OOc and Zmj of 22 embalmed adult Korean cadavers were dissected in 44 hemifaces. The OOc fibers were traced to determine their contribution to the Zmj. Parts of the superficial bundle in the orbital region of the OOc extended directly or indirectly to the Zmj in 22.7% of the specimens. The anatomical contribution of the OOc to the Zmj was divided into three categories depending on whether the connection between them was direct or indirect: (1) superficial orbital OOc fibers extended directly to the Zmj in 6.8% of the specimens, (2) superficial orbital OOc fibers extended to the zygomaticus minor and their small portion joined to the upper fibers of the Zmj in 15.9% of the specimens, and (3) no connection was identified between the OOc and Zmj in 77.3% of the specimens. The results of this study provide further anatomical insight into the relationship between the OOc and zygomaticus muscle complex. This information could be helpful for elucidating the anatomy of smiling and treatment and surgery designs for balanced or ideal smiles.

APA, Harvard, Vancouver, ISO, and other styles

21

Горюнов, Ю. В., and А. Н. Натепров. "Анизотропия парамагнитной восприимчивости дираковского полуметалла Cd-=SUB=-3-=/SUB=-As-=SUB=-2-=/SUB=-, обусловленная примесью хрома: ЭПР на ионах Cr-=SUP=-3+-=/SUP=-." Физика твердого тела 65, no. 3 (2023): 367. http://dx.doi.org/10.21883/ftt.2023.03.54733.553.

Full text

Abstract:

In the literature devoted to magnetic impurities in Dirac semimetals, the appearance of anisotropic and long-range non-oscillating contributions to the Ruderman–Kittel–Kasuya–Yosida interaction is predicted. These contributions are due to the hybridization of the wave functions of magnetic impurities with the wave functions of Dirac electrons, which have a linear dispersion law. We have studied electron paramagnetic resonance (EPR) in powder samples of topological 3D Dirac semimetal Cd3As2 with an admixture of chromium ions. Anisotropy of the magnetic susceptibility in the paramagnetic state was found from the behavior of the resonance field. The appearance of magnetic anisotropy in the paramagnetic state is associated with an increase in the contribution of the orbital moments of chromium ions Cr2+ and Cr3+ due to their interaction with the orbital moments of donor Dirac electrons, which have anomalously large values of g factors.

APA, Harvard, Vancouver, ISO, and other styles

22

Arrué, Ramon, Dominique Toledo, Octavio Peña, Jean-Yves Pivan, Mario Reis, and Yanko Moreno. "MAGNETIC ANALYSIS OF TWO [COBALT-IMIDAZOLE-CARBOXYLATE] COMPLEXES: ORBITAL CONTRIBUTION." Journal of the Chilean Chemical Society 63, no. 2 (June 2018): 4006–11. http://dx.doi.org/10.4067/s0717-97072018000204006.

Full text

APA, Harvard, Vancouver, ISO, and other styles

23

Nemeth, T., and J. Sobota. "Contribution of computerized tomograpy to the diagnosis of orbital fractures." Plastic and Reconstructive Surgery 78, no. 2 (August 1986): 270. http://dx.doi.org/10.1097/00006534-198608000-00047.

Full text

APA, Harvard, Vancouver, ISO, and other styles

24

Ojakangas, Gregory W., B. Jeffrey Anderson, and Phillip D. Anz-Meador. "Solid-rocket-motor contribution to large-particle orbital debris population." Journal of Spacecraft and Rockets 33, no. 4 (July 1996): 513–18. http://dx.doi.org/10.2514/3.26793.

Full text

APA, Harvard, Vancouver, ISO, and other styles

25

Ishimatsu, N., Y. Tsutsui, H. Maruyama, N. Nakajima, N. Tobita, M. Sawada, H. Namatame, N. Kawamura, H. Osawa, and M. Suzuki. "Orbital contribution to perpendicular magnetic anisotropy in Co80Pt20 thin films." Journal of Applied Physics 106, no. 3 (August 2009): 033902. http://dx.doi.org/10.1063/1.3186018.

Full text

APA, Harvard, Vancouver, ISO, and other styles

26

Parajuli, D., G. C. Kaphle, and K. Samatha. "First-Principles Study of Electronic and Magnetic Properties of Anatase and its Role in Anatase-Mxene Nanocomposite." Journal of Nepal Physical Society 5, no. 1 (December 29, 2019): 42–53. http://dx.doi.org/10.3126/jnphyssoc.v5i1.26940.

Full text

Abstract:

The electronic and magnetic properties of Titanium and one of its oxide Anatase are calculated by using Tight Binding Linear Muffin-Tin Orbital Atomic Sphere Approximation (TB-LMTO-ASA) method under Density Functional Theory (DFT). The lattice parameter, band structure, Density of States (DOS) and charge density distributions of Ti and TiO2 (Anatase) required for electronic structure are calculated respectively. The orbital contribution is analyzed by fat band structure; the d- orbital on conduction band and, s and p orbitals on valance bands. Consequently, their magnetic properties are checked. From our study, we found that the magnetic moments of Ti and TiO2 are found to be 2.2 μB and 0 respectively. The total Density of States for spin up and down electron have smaller difference in Ti and symmetric in TiO2 indicates that Ti slightly paramagnetic and Anatase is non magnetic in nature. The charge density plots reveals the concentration of electrons at the site under study. Anatase can be deposited onto Mxene to form Mxene-Anatase nanocomposite which has several excellent applications in the field of biosensors, biocompatible materials, energy storage devices, topological insulators etc.

APA, Harvard, Vancouver, ISO, and other styles

27

Lu, Le, and Ruimao Hua. "Dual XH–π Interaction of Hexafluoroisopropanol with Arenes." Molecules 26, no. 15 (July 28, 2021): 4558. http://dx.doi.org/10.3390/molecules26154558.

Full text

Abstract:

The dual XH (OH and CH) hydrogen-bond-donating property of 1,1,1,3,3,3-hexafluoroisopropanol (HFIP) and the strong dual XH–π interaction with arenes were firstly disclosed by theoretical studies. Here, the high accuracy post-Hartree–Fock methods, CCSD(T)/CBS, reveal the interaction energy of HFIP/benzene complex (−7.22 kcal/mol) and the contribution of the electronic correlation energy in the total interaction energy. Strong orbital interaction between HFIP and benzene was found by using the DFT method in this work to disclose the dual XH–π intermolecular orbital interaction of HFIP with benzene-forming bonding and antibonding orbitals resulting from the orbital symmetry of HFIP. The density of states and charge decomposition analyses were used to investigate the orbital interactions. Isopropanol (IP), an analogue of HFIP, and chloroform (CHCl3) were studied to compare them with the classical OH–π, and non-classical CH–π interactions. In addition, the influence of the aggregating effect of HFIP, and the numbers of substituted methyl groups in benzene rings were also studied. The interaction energies of HFIP with the selected 24 common organic compounds were calculated to understand the role of HFIP as solvent or additive in organic transformation in a more detailed manner. A single-crystal X-ray diffraction study of hexafluoroisopropyl benzoate further disclosed and confirmed that the CH of HFIP shows the non-classical hydrogen-bond-donating behavior.

APA, Harvard, Vancouver, ISO, and other styles

28

Erb, Michael P., Anthony J. Broccoli, and Amy C. Clement. "The Contribution of Radiative Feedbacks to Orbitally Driven Climate Change." Journal of Climate 26, no. 16 (August 6, 2013): 5897–914. http://dx.doi.org/10.1175/jcli-d-12-00419.1.

Full text

Abstract:

Abstract Radiative feedbacks influence Earth's climate response to orbital forcing, amplifying some aspects of the response while damping others. To better understand this relationship, the GFDL Climate Model, version 2.1 (CM2.1), is used to perform idealized simulations in which only orbital parameters are altered while ice sheets, atmospheric composition, and other climate forcings are prescribed at preindustrial levels. These idealized simulations isolate the climate response and radiative feedbacks to changes in obliquity and longitude of the perihelion alone. Analysis shows that, despite being forced only by a redistribution of insolation with no global annual-mean component, feedbacks induce significant global-mean climate change, resulting in mean temperature changes of −0.5 K in a lowered obliquity experiment and +0.6 K in a NH winter solstice perihelion minus NH summer solstice perihelion experiment. In the obliquity experiment, some global-mean temperature response may be attributable to vertical variations in the transport of moist static energy anomalies, which can affect radiative feedbacks in remote regions by altering atmospheric stability. In the precession experiment, cloud feedbacks alter the Arctic radiation balance with possible implications for glaciation. At times when the orbital configuration favors glaciation, reductions in cloud water content and low-cloud fraction partially counteract changes in summer insolation, posing an additional challenge to understanding glacial inception. Additionally, several systems, such as the Hadley circulation and monsoons, influence climate feedbacks in ways that would not be anticipated from analysis of feedbacks in the more familiar case of anthropogenic forcing, emphasizing the complexity of feedback responses.

APA, Harvard, Vancouver, ISO, and other styles

29

Ramadhan, Muhammad Dzulfahmi, and Panida Surawatanawong. "Understanding the reactivity of geminal P/B and P/Al frustrated Lewis pairs in CO2 addition and H2 activation." Dalton Transactions 50, no. 32 (2021): 11307–16. http://dx.doi.org/10.1039/d1dt01535d.

Full text

Abstract:

Despite having the stronger orbital interaction, the geminal P/B compound is less reactive than the geminal P/Al compound due to unfavorable core repulsion contribution and distortion contribution. The reactivity toward H2 is less than toward CO2.

APA, Harvard, Vancouver, ISO, and other styles

30

Rojas-Bartolomé, Laura, Óscar Ayo-Martín, Jorge García-García, Francisco Hernández-Fernández, Elena Palazón-García, and Tomás Segura. "Contribution of Orbital Ultrasound to the Diagnosis of Central Retinal Artery Occlusion." Journal of Clinical Medicine 11, no. 6 (March 15, 2022): 1615. http://dx.doi.org/10.3390/jcm11061615.

Full text

Abstract:

We aimed to evaluate the diagnostic value of orbital ultrasound in the etiologic diagnosis of central retinal artery occlusion (CRAO). For this purpose, patients with CRAO evaluated at our center between 2011 and 2021 were reviewed. Demographic variables, vascular risk factors and ultrasound findings were collected. An orbital duplex was performed in all cases and complemented with other diagnostic explorations. We attended 36 cases of CRAO. In all patients, orbital ultrasound confirmed the diagnosis of CRAO: in 75% emboli material (spot sign) was observed in CRA and in 25% flow alteration in CRA without visible embolus. The positive spot sign (PSS) group differed from patients with negative spot sign (NSS) in terms of etiology: 8 PSS cases (29.6%) had a major cardioembolic cause, 4 (14.8%) a large vessel atheromatous disease, 15 (55.6%) an undetermined cause. Some 21 (77.8%) PSS patients had some minor cardioembolic cause, mainly calcifications of the left valves. In the NSS group, 2 (22%) were diagnosed with giant cell arteritis (GCA). In CRAO, the ultrasound spot sign could be a guide for the detection of embolic sources. Its absence makes it necessary to consider more strongly the possibility of arteritis. Furthermore, our findings suggest a key role of calcium embolism in PSS patients.

APA, Harvard, Vancouver, ISO, and other styles

31

GESARI, S. B., M. E. PRONSATO, and A. JUAN. "GRAIN BOUNDARY SEGREGATION OF HYDROGEN IN BCC IRON: ELECTRONIC STRUCTURE." Surface Review and Letters 09, no. 03n04 (June 2002): 1437–42. http://dx.doi.org/10.1142/s0218625x02003998.

Full text

Abstract:

The electronic properties of H impurity in an Fe Σ = 5, 53.1° [100] (012) symmetrical tilt grain boundary (GB) were studied using qualitative electronic structure calculations in the framework of the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. A large cluster containing 197 Fe atoms was used to simulate the local environment of the boundary. The most stable positions for one H atom and two H atoms at the GB core were determined. The total energy of the cluster decreases when the H atoms are at that location, making it a possible site for H accumulation. The binding energy found was less than that of a Σ = 5 [100] (013) GB. An analysis of the orbital interaction reveals that H–Fe bonding involves mainly the Fe 4s and H 1s orbitals. A higher contribution of d orbitals is present, which show a different behavior when compared with mixed dislocation and vacancy in the bulk Fe. The interatomic bonding along the Fe atom chains via H atoms is very inefficient, thus resulting in significant weakening of the interatomic bonding. H–H interaction was also analyzed.

APA, Harvard, Vancouver, ISO, and other styles

32

Heflin, K., and R. Lieu. "Galactic orbital effects on pulsar timing." Monthly Notices of the Royal Astronomical Society 504, no. 1 (March 11, 2021): 166–71. http://dx.doi.org/10.1093/mnras/stab703.

Full text

Abstract:

ABSTRACT In the currently accepted paradigm, dark matter is hypothesized as an explanation of the flat rotation curves of galaxies under the assumption of virialized orbits. The use of millisecond pulsar timing as a probe of Galactic dark matter content is explored as a means of relaxing this assumption. A method of inference of the Galactic potential using the frequency derivative $\dot{\nu }$ is produced, and an estimate for a virialized Galactic rotation curve is given through direct observation of acceleration. The data set used includes 210 pulsars with known $\dot{\nu }$ and astrometric properties, a subset of which also have measured $\ddot{\nu }$. In principle, this enables the exploration of kinematic effects, but in practice, $\ddot{\nu }$ values are found to be too imprecise at present to adequately constrain radial velocities of pulsars. Additionally, surface magnetic field strengths are inferred from $\dot{\nu }$ and the magnetic spin-down contribution to $\ddot{\nu }$ is estimated. For several pulsars, the radial velocity is known, and the kinematic contribution to $\ddot{\nu }$ is estimated accordingly. The binary orbital periods of PSR J1713+0747 and other binary pulsars are also used to constrain Galactic mass density models.

APA, Harvard, Vancouver, ISO, and other styles

33

Ciancaleoni, Gianluca, and Luca Rocchigiani. "Assessing the Orbital Contribution in the “Spodium Bond” by Natural Orbital for Chemical Valence–Charge Displacement Analysis." Inorganic Chemistry 60, no. 7 (March 24, 2021): 4683–92. http://dx.doi.org/10.1021/acs.inorgchem.0c03650.

Full text

APA, Harvard, Vancouver, ISO, and other styles

34

JI, XIANGDONG. "QUARK ORBITAL ANGULAR MOMENTUM AND GENERALIZED PARTON DISTRIBUTIONS." International Journal of Modern Physics A 18, no. 08 (March 30, 2003): 1303–9. http://dx.doi.org/10.1142/s0217751x03014642.

Full text

APA, Harvard, Vancouver, ISO, and other styles

35

Hanasaki, N., M. Matsuda, H. Tajima, T. Naito, and T. Inabe. "Contribution of Degenerate Molecular Orbitals to Molecular Orbital Angular Momentum in Molecular Magnet Fe(Pc)(CN)2." Journal of the Physical Society of Japan 72, no. 12 (December 15, 2003): 3226–30. http://dx.doi.org/10.1143/jpsj.72.3226.

Full text

APA, Harvard, Vancouver, ISO, and other styles

36

Gourlaouen, Christophe, and Jean-Philip Piquemal. "On the Quantum Chemical Nature of Lead(II) “Lone Pair”." Molecules 27, no. 1 (December 22, 2021): 27. http://dx.doi.org/10.3390/molecules27010027.

Full text

Abstract:

We study the quantum chemical nature of the Lead(II) valence basins, sometimes called the lead “lone pair”. Using various chemical interpretation tools, such as molecular orbital analysis, natural bond orbitals (NBO), natural population analysis (NPA) and electron localization function (ELF) topological analysis, we study a variety of Lead(II) complexes. A careful analysis of the results shows that the optimal structures of the lead complexes are only governed by the 6s and 6p subshells, whereas no involvement of the 5d orbitals is found. Similarly, we do not find any significant contribution of the 6d. Therefore, the Pb(II) complexation with its ligand can be explained through the interaction of the 6s2 electrons and the accepting 6p orbitals. We detail the potential structural and dynamical consequences of such electronic structure organization of the Pb (II) valence domain.

APA, Harvard, Vancouver, ISO, and other styles

37

Mazanov, Maxim, Oleh Yermakov, Ilya Deriy, Osamu Takayama, Andrey Bogdanov, and Andrei V. Lavrinenko. "Photonic Spin Hall Effect: Contribution of Polarization Mixing Caused by Anisotropy." Quantum Reports 2, no. 4 (September 23, 2020): 489–500. http://dx.doi.org/10.3390/quantum2040034.

Full text

Abstract:

Spin-orbital interaction of light attracts much attention in nanophotonics opening new horizons for modern optical systems and devices. The photonic spin Hall effect or Imbert-Fedorov shift takes a special place among the variety of spin-orbital interaction phenomena. It exhibits as a polarization-dependent transverse light shift usually observed in specular scattering of light at interfaces with anisotropic materials. Nevertheless, the effect of the polarization mixing caused by anisotropy on the Imbert-Fedorov shift is commonly underestimated. In this work, we demonstrate that polarization mixing contribution cannot be ignored for a broad range of optical systems. In particular, we show the dominant influence of the mixing term over the standard one for the polarized optical beam incident at a quarter-wave plate within the paraxial approximation. Moreover, our study reveals a novel contribution with extraordinary polarization dependence not observable within the simplified approach. We believe that these results advance the understanding of photonic spin Hall effect and open new opportunities for spin-dependent optical phenomena.

APA, Harvard, Vancouver, ISO, and other styles

38

Ferreira, Teresa A., Carolina F. Pinheiro, Paulo Saraiva, Myriam G. Jaarsma-Coes, Sjoerd G. Van Duinen, Stijn W. Genders, Marina Marinkovic, and Jan-Willem M. Beenakker. "MR and CT Imaging of the Normal Eyelid and its Application in Eyelid Tumors." Cancers 12, no. 3 (March 12, 2020): 658. http://dx.doi.org/10.3390/cancers12030658.

Full text

Abstract:

T-staging of most eyelid malignancies includes the assessment of the integrity of the tarsal plate and orbital septum, which are not clinically accessible. Given the contribution of MRI in the characterization of orbital tumors and establishing their relations to nearby structures, we assessed its value in identifying different eyelid structures in 38 normal eyelids and evaluating tumor extension in three cases of eyelid tumors. As not all patients can receive an MRI, we evaluated those same structures on CT and compared both results. All eyelid structures were identified on MRI and CT, except for the conjunctiva on both techniques and for the tarsal muscles on CT. Histopathology confirmed the MRI findings of orbital septum invasion in one patient, and the MRI findings of intact tarsus and orbital septum in another patient. Histopathology could not confirm or exclude tarsal invasion seen on MRI on two patients. Although imaging the eyelid is challenging, the identification of most eyelid structures is possible with MRI and, to a lesser extent, with CT and can, therefore, have an important contribution to the T-staging of eyelid tumors, which may improve treatment planning and outcome.

APA, Harvard, Vancouver, ISO, and other styles

39

Li, ZhenHua, Shuiquan Deng, Myung-Hwan Whangbo, and Hong-Gang Luo. "Orbital projection technique to explore the materials genomes of optical susceptibilities." AIP Advances 12, no. 5 (May 1, 2022): 055206. http://dx.doi.org/10.1063/5.0067891.

Full text

Abstract:

The development in materials science and pharmaceutics shows that there exist some key materials genomes, i.e., certain groups of atoms with specific constituents and structures, which govern the property of a series of materials based on them. To pinpoint such materials, genomes are helpful to assemble functional units and synthesize new materials and, thus, have a profound meaning. In this work, we develop an innovative method based on the idea of projecting atomic orbitals’ wavefunction, which enables us to project every physical quantity into their orbital contribution and, thus, can be widely used to identify the materials genomes of various properties. Within this framework, we derive the expressions of the projected optical susceptibilities and exhibit a paradigm of studying the corresponding materials genomes of optical properties, especially the desired nonlinear optical materials.

APA, Harvard, Vancouver, ISO, and other styles

40

Yamamura, M., H. Takizawa, Y. Gobo, and T. Nabeshima. "Stable neutral radicals of planar N2O2-type dipyrrin platinum complexes: hybrid radicals of the delocalized organic π-orbital and platinum d-orbital." Dalton Transactions 45, no. 16 (2016): 6834–38. http://dx.doi.org/10.1039/c5dt05039a.

Full text

APA, Harvard, Vancouver, ISO, and other styles

41

Kostenko, Boris. "On possible contribution of partons’ orbital momentum to the proton spin." EPJ Web of Conferences 138 (2017): 08009. http://dx.doi.org/10.1051/epjconf/201713808009.

Full text

APA, Harvard, Vancouver, ISO, and other styles

42

Lee, Timothy J., Stephen C. Racine, Julia E. Rice, and Alistair P. Rendell. "On the orbital contribution to analytical derivatives of perturbation theory energies." Molecular Physics 85, no. 3 (June 20, 1995): 561–71. http://dx.doi.org/10.1080/00268979500101301.

Full text

APA, Harvard, Vancouver, ISO, and other styles

43

Mallampalli, S., and J. Sapirstein. "Perturbed Orbital Contribution to the Two-Loop Lamb Shift in Hydrogen." Physical Review Letters 80, no. 24 (June 15, 1998): 5297–300. http://dx.doi.org/10.1103/physrevlett.80.5297.

Full text

APA, Harvard, Vancouver, ISO, and other styles

44

Sakai, Nobuhiko. "Remarks on Orbital-Spin Contribution to the Compton Scattering Cross Section." Journal of the Physical Society of Japan 63, no. 12 (December 15, 1994): 4655–56. http://dx.doi.org/10.1143/jpsj.63.4655.

Full text

APA, Harvard, Vancouver, ISO, and other styles

45

Zhou, R. J., Cz Kapusta, M. Rosenberg, and K. H. J. Buschow. "Orbital magnetization and iron contribution to the magnetic anisotropy of Er2Fe17Cx." Journal of Alloys and Compounds 184, no. 2 (June 1992): 235–42. http://dx.doi.org/10.1016/0925-8388(92)90497-w.

Full text

APA, Harvard, Vancouver, ISO, and other styles

46

Sekiyama, A., J. Yamaguchi, A. Higashiya, M. Obara, H. Sugiyama, M. Y. Kimura, S. Suga, et al. "The prominent 5d-orbital contribution to the conduction electrons in gold." New Journal of Physics 12, no. 4 (April 28, 2010): 043045. http://dx.doi.org/10.1088/1367-2630/12/4/043045.

Full text

APA, Harvard, Vancouver, ISO, and other styles

47

Eriksson, Olle, G. W. Fernando, R. C. Albers, and A. M. Boring. "Enhanced orbital contribution to surface magnetism in Fe, Co, and Ni." Solid State Communications 78, no. 9 (June 1991): 801–6. http://dx.doi.org/10.1016/0038-1098(91)90624-5.

Full text

APA, Harvard, Vancouver, ISO, and other styles

48

Mawhinney, Robert C., Heidi M. Muchall, and Gilles H. Peslherbe. "A computational study of the 1,3-dipolar cycloaddition reaction mechanism for nitrilimines." Canadian Journal of Chemistry 83, no. 9 (September 1, 2005): 1615–25. http://dx.doi.org/10.1139/v05-179.

Full text

Abstract:

The [3+2] and [1+2] cycloaddition pathways between ethene and a series of 13 nitrilimines (R1CNNR2) have been examined by density functional theory [PBE0/6-311++G(2df,pd)] calculations. All reactions have low barriers ranging from 14.14 (R1 = CH3, R2 = H) to 1.01 (R1 = R2 = F) kcal mol1, and large reaction exothermicities consistent with the transient nature of nitrilimines. The [3+2] and [1+2] transition-state structures are very similar, mainly differing in the relative orientation of their fragments and the newly forming CC bond distance, and exhibit only minor deviations from the structures of the reactants. Both reaction pathways are concerted and asynchronous, but the [1+2] reaction has a greater degree of asynchronicity. Examination of the frontier molecular orbitals reveals that both the [3+2] and [1+2] barrier heights are related to two sets of orbital interactions, with the interaction between the lowest unoccupied molecular orbital π [Formula: see text] of nitrilimine and the highest occupied molecular orbital of ethene in common. The second interaction in both cases is carbene-like. A relationship between the weights of the 1,3-dipolar resonance contribution in the various nitrilimines and the corresponding [3+2] barrier heights was not found, but a good correlation could be found between the [1+2] barrier heights and both the 1,3-dipolar and carbene contributions. Inspection of the potential energy surface in the vicinity of the two transition states for the reaction between unsubstituted nitrilimine and ethene suggests that the observed [3+2] product is a result of an initial carbene-like approach of the two fragments followed by a ridge bifurcation that leads to the [3+2] product minimum. Key words: nitrilimines, 1,3-dipole, carbene, [3+2] cycloaddition, [1+2] cycloaddition, density functional theory (DFT).

APA, Harvard, Vancouver, ISO, and other styles

49

Kuang, Ju Chi. "Characteristics of Electron Structure and 4f Orbital of Rare Earths and Their Reinforcement of Wastewater Degradation." Advanced Materials Research 1022 (August 2014): 72–75. http://dx.doi.org/10.4028/www.scientific.net/amr.1022.72.

Full text

Abstract:

The reason why rare earth (RE) can play a role of strengthening catalytic degradation of wastewater has always been the topic of common interest for experimental and theoretical chemists. First it discussed the structural features and acts of RE elements, such as 4f orbitals whether to take part in bonding, their hybrid approach and the bonding ability of the hybrid orbitals. Then the paper took attention to how REs to reinforce catalysis for degradation of wastewater, including following aspects: REs' reinforcement on catalytic wet oxidation ability of wastewater, REs advancing H2O2catalytic oxidation ability to deal with wastewater, REs improving TiO2photolysis efficiency of organics, and REs further improving role of O3/TiO2/UV photocatalytic degradation for wastewater. Finally there were the conclusion and prospect. Looking to the future, the quantitative understaning the 4f orbital of RE contribution still need to rely on the further development of quantum chemistry theory and method.

APA, Harvard, Vancouver, ISO, and other styles

50

Gunawan, Rahmat, Cynthia Linaya Radiman, Muhamad Abdulkadir Martoprawiro, and Hermawan K. Dipojono. "Graphite as A Hydrogen Storage in Fuel Cell System: Computational Material Study for Renewable Energy." Jurnal ILMU DASAR 17, no. 2 (February 1, 2017): 103. http://dx.doi.org/10.19184/jid.v17i2.3499.

Full text

Abstract:

The Hydrogen storage based-graphite materials have been investigated theoretically via Density Functional Theory (DFT) approach. The native graphite was compared to the modified graphite, namely the intercalation graphite (GICs, graphite intercalated compounds). Here the GICs was intercalated by alkali metals (Li, Na and K). The electronic structures, energetics and atomic orbital contributions of hydrogen-graphite system, GICs, and hydrogen-GICs were studied by calculation approach of gradient corrected PBE (Perdew-Burke-Ernzerhof) for recovery of exchange-correlation energy. The calculation was supported by using basis set of the plane waves whereas the computation of electron-core by using Ultrasoft Vanderbilt pseudopotential. The computational calculation provides four main studies i.e. molecular geometry relaxation, determination of electronic bands structure of energy, energy state density (DOS) and atomic orbital contribution by charge density differences.Keywords: Density Functional Theory, hydrogen gas, graphite intercalated material

APA, Harvard, Vancouver, ISO, and other styles

Journal articles on the topic 'Orbital contribution'

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles