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Journal articles on the topic 'Adatom'

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Author: Grafiati

Published: 4 June 2021

Last updated: 1 April 2023

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1

Sun, Mengyao, Zhiyong Wang, Yayun Zhao, Junchao Jin, Jianrong Xiao, and Liu Wang. "The Effects of Heteroatom Adsorption on the Electronic Properties of Phosphorene." Journal of Nanomaterials 2017 (2017): 1–13. http://dx.doi.org/10.1155/2017/9281852.

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A new 2D material, phosphorene, has several remarkable advantages; various superiorities make phosphorene a research hotspot. This paper provides comprehensive information about the structure and electronic and magnetic properties of phosphorene adsorbed with atoms, including alkali and alkaline-earth metal atoms, nonmetallic atoms, noble metal atoms, and transition-metal atoms. Phosphorene adsorbed with alkali and alkaline-earth metal atoms, such as Li and Na adatoms, becomes an n-type semiconductor, while phosphorene adsorbed with Be and Mg atoms becomes a p-type semiconductor. In view of nonmetallic adatoms (B, C, N, and O), the B adatom decorated phosphorene becomes metallic, the band gap of phosphorene adsorbed with C adatom decreases, and the phosphorene is p-type with N adatom, while the electronic property of O adatom adsorption case is affected slightly. Regarding noble metal adatoms adsorption condition, the Ag adatom makes phosphorene a n-type semiconductor, the Au adatom induces phosphorene to have a magnetism of 1 μB, and the electronic property of phosphorene is changed by adsorbing with Pt adatom. Among transition-metal adatoms, such as Fe, Ni, Co, Cu, and Zn adatoms, the band gap is reduced when Fe/Ni adatom adheres to the surface of phosphorene, The Co adsorbed phosphorene turns into a polar-gapless semiconductor and phosphorene is proved to be n-type with Cu adatom, but it is testified that the Zn atom is not suitable to adsorb on the phosphorene.

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2

Syromyatnikov, A. G., N. S. Kabanov, A. M. Saletsky, and A. L. Klavsyuk. "Ab initio study of interaction between 3d adatoms on the vicinal Cu(111) surface." Modern Physics Letters B 30, no. 17 (June 30, 2016): 1650218. http://dx.doi.org/10.1142/s0217984916502183.

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Density functional theory is used to resolve the adatom-step and adatom–adatom interactions on vicinal Cu(111) surface. We demonstrated that the interactions between 3d adatoms appreciably depend on the distance from a surface step. Our calculations show that the magnitude of the repulsive barrier related to the surface step is larger for 3d adatoms located at the upper surface terrace than for adatoms located at the lower surface terrace.

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3

Fu, Tsu-Yi, Yi-Ju Hwang, and Tien T. Tsong. "Oscillatory adatom–adatom interactions of Pd adatoms on the W(211) surface." Surface Science 566-568 (September 2004): 462–66. http://dx.doi.org/10.1016/j.susc.2004.05.086.

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4

Wen, Huan Fei, Yasuhiro Sugawara, and Yan Jun Li. "Multi-Channel Exploration of O Adatom on TiO2(110) Surface by Scanning Probe Microscopy." Nanomaterials 10, no. 8 (July 31, 2020): 1506. http://dx.doi.org/10.3390/nano10081506.

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We studied the O2 dissociated state under the different O2 exposed temperatures with atomic resolution by scanning probe microscopy (SPM) and imaged the O adatom by simultaneous atomic force microscopy (AFM)/scanning tunneling microscopy (STM). The effect of AFM operation mode on O adatom contrast was investigated, and the interaction of O adatom and the subsurface defect was observed by AFM/STM. Multi-channel exploration was performed to investigate the charge transfer between the adsorbed O and the TiO2(110) by obtaining the frequency shift, tunneling current and local contact potential difference at an atomic scale. The tunneling current image showed the difference of the tunneling possibility on the single O adatom and paired O adatoms, and the local contact potential difference distribution of the O-TiO2(110) surface institutively revealed the charge transfer from TiO2(110) surface to O adatom. The experimental results are expected to be helpful in investigating surface/interface properties by SPM.

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5

Avramov, Pavel V., Pavel B. Sorokin, Alex A. Kuzubov, Seiji Sakai, Shiro Entani, and Hiroshi Naramoto. "Prospects of Spin Catalysis on Spin-Polarized Graphene Heterostructures." Australian Journal of Chemistry 69, no. 7 (2016): 753. http://dx.doi.org/10.1071/ch15174.

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Extreme points on potential energy surfaces of Ni adatom on free-standing graphene and top:fcc and hcp:fcc graphene/Ni(111) heterostructures in different spin states were studied using periodic boundary conditions density functional theory approach. It was found that the spin states of the substrates strongly influence the energy of the Ni adatom extreme points on potential energy surface by decreasing (top:fcc heterostructure) or increasing (hcp:fcc heterostructure) the total energies of η1, η1′, and η2 Ni adatom coordinations on graphene. This phenomenon offers unique possibilities to control the potential energy surfaces of transition metal adatoms and promote surface chemical reactions using induced spin polarization of graphene substrates.

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6

Watanabe, Fumiya, and Gert Ehrlich. "Direct mapping of adatom-adatom interactions." Physical Review Letters 62, no. 10 (March 6, 1989): 1146–49. http://dx.doi.org/10.1103/physrevlett.62.1146.

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7

Tiersten, S. C., T. L. Reinecke, and S. C. Ying. "Indirect phonon mediated adatom-adatom interaction." Journal of Electron Spectroscopy and Related Phenomena 45 (January 1987): 413–19. http://dx.doi.org/10.1016/0368-2048(87)80087-7.

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8

Gao, Yang, and Kai-He Ding. "Scanning tunneling spectroscopy of a magnetic adatom on graphene." International Journal of Modern Physics B 28, no. 31 (December 8, 2014): 1450225. http://dx.doi.org/10.1142/s0217979214502257.

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We present a theoretic study on scanning tunneling spectroscopy (STS) of a magnetic adatom on graphene. Three typical configurations of adatoms on graphene are considered explicitly: the adatom is on the top of a carbon atom (TC), in a substitutional site (SC), or above the center of the honeycomb hexagon (HC). Based on the nonequilibrium Green's function method, we derive the local density of state (LDOS) for the adatom and the differential conductance through the scanning tunneling microscopy (STM) device. Our results show that in comparison with the cases of the TC and SC, there exists an anomalous broadening of the local adatom energy level in the HC, which pushes the adatom energy to first cross the Fermi level, leading to the appearance of an antiresonance in the LDOS due to the interference between the Kondo resonance and the broadened adatom level. Correspondingly, the bias dependence of the differential conductance in the HC exhibits a more asymmetric sharp Kondo peak pinned to the gate voltage, and its height still remains significantly large compared to that for the other two cases. Additionally, with decreasing the gate voltage, the Kondo peak in the differential conductance gradually decays, and eventually vanishes in the absence of the gate voltage.

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9

He, Jing, Bing Zheng, Ying Xie, Yin-yin Qian, Jiao Zhang, Ke Wang, Lin Yang, and Hai-tao Yu. "Effects of adatom species on the structure, stability, and work function of adatom-α-borophene nanocomposites." Physical Chemistry Chemical Physics 24, no. 15 (2022): 8923–39. http://dx.doi.org/10.1039/d2cp00506a.

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We investigate the evolution of the geometry, stability, electronic structure, and work function with changing IP and electronegativity of adatoms (Li–Cs; Be–Ba; F–I) in the adatom-α-borophene system.

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10

Ko, Young-Jo, K. J. Chang, Jae-Yel Yi, Seong-Ju Park, and El-Hang Lee. "First-Principles Study of the As-Mediated Growths of Si and Ge on Si(100)." Surface Review and Letters 05, no. 01 (February 1998): 77–80. http://dx.doi.org/10.1142/s0218625x98000165.

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We study the mechanism of the As-mediated epitaxial growths of Ge and Si on Si(100) surfaces through first-principles pseudopotential calculations. On an As-monolayer-covered Si(100) surface, individual Ge or Si adatoms are found to incorporate rapidly into subsurface As sites with minimum surface diffusion. The segregation of As is initiated by the substitutional adsorptions of individual Ge or Si adatoms. Because of the rapid adatom incorporation, adatom mobility is drastically reduced, compared with the growth without surfactants, resulting in a high density of two-dimensional islands. The inclusion of gradient corrections to the LDA energies does not change our results.

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11

Jonsson, Hannes. "(Invited) Mechanism of Interlayer Transport on a Growing Metal Surface: 2D vs. 3D Growth." ECS Meeting Abstracts MA2022-01, no. 23 (July 7, 2022): 1142. http://dx.doi.org/10.1149/ma2022-01231142mtgabs.

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The atomic scale transitions corresponding to diffusion and interlayer transport of metal adatoms on the low energy, close packed surfaces of several transition metals are studied using density functional theory calculations within the generalized gradient approximation. Minimum energy paths and estimates of activation energy are calculated for processes that influence whether the crystal grows layer-by-layer, i.e. 2D growth, or whether new islands nucleate on top of existing islands resulting in 3D growth. In some cases, the path of lowest activation energy for the descent of an adatom, i.e. interlayer transport, turns out to take place near, but not at, a kink site on a step. The energy barrier for the adatom to subsequently round the corner and enter the kink site is significantly higher. This near-kink-descent mechanism promotes the formation of a new row of step atoms and leads to the introduction of additional kink sites, thereby opening up new low activation energy paths for descent and promoting 2D growth. The sites adjacent and above the step edge can provide large binding energy for the adatom, and form a trough along which the adatom can migrate before descending, thereby increasing the probability that an adatom finds a kink site. These features of the energy landscape for an adatom point to the possibility of re-entrant layer-by-layer growth mode and have, for example, been found for Pt(111) and Au(111) surfaces.

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12

Zhang, Z., M. A. Kulakov, and B. Bullemer. "Evolution and Degeneration of Dimer-Adatom-Stacking-Fault Structure in Solid-Phase Epitaxy on Si(111) Surface Observed by Scanning Tunneling Microscopy." Surface Review and Letters 05, no. 01 (February 1998): 21–25. http://dx.doi.org/10.1142/s0218625x98000074.

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Large unit cells of dimer-adatom-stacking-fault structure and related 2 × 2 and c(4 × 2) reconstructions have been prepared by low-temperature solid-phase epitaxy and observed by scanning tunneling microscopy. The size-different unit cells of the DAS structure are considered to be a structure evolution in which more electron charge transfers in a larger unit cell from the adatom dangling bonds to the rest-atom dangling bonds. In some cases the DAS structure can degenerate into triangular 2 × 2 domains and bundlinke c(4 × 2) domains. The rest atoms are always fully filled by electrons due to the charge transfer. The adatom dangling bonds are partially filled in a c(4 × 2) symmetry and essentially empty in a 2 × 2 symmetry. As a result, the rest atoms in 2 × 2 domains can be imaged without the adatom protrusions while in the c(4 × 2) domains the protrusions of the adatoms and the rest atoms appear in zigzag chains, when the sample is negatively biased.

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13

Zhang, Zhi Ya, Dong Chul Sung, and Sukl Yun Hong. "Electronic Structure Tuning and Interface Charge Transfer in Hybrid Graphene/Titania and Adatom/Graphene/Titania: First Principles Calculations." Advanced Materials Research 873 (December 2013): 471–78. http://dx.doi.org/10.4028/www.scientific.net/amr.873.471.

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Firstly, density functional calculation was employed to evaluate the electronic structure of graphene/TiO2(100) composite. The results demonstrated that lattice mismatch between graphene and the titania surface brought about apparent modification to the crystal structure and electronic structure of graphene. Additionally, graphene adsorbed with several different adatoms were combined with the titania surface. The effects of the adatoms on the electronic structure and electron transition characteristic of the complex of adatom/graphene/TiO2(100) were evaluated. The results indicated that the adatoms of B and Al shifted the DOS minimum of graphene to the lower energy side of the Fermi level while N, S, F, Pt and Au caused the opposite effect. The adatoms of Pd, Cr and Mn exhibited no obvious effect on the electron transition characteristic of the composite but effectively introduced midgap states. The results demonstrated that adatom/graphene/titania hybrid composite would exhibit excellent potential for photocatalytic application.

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14

Karki, D. B., and N. P. Adhikari. "First-principles study of the stability of graphene and adsorption of halogen atoms (F, Cl and Br) on hydrogen passivated graphene." International Journal of Modern Physics B 28, no. 21 (June 24, 2014): 1450141. http://dx.doi.org/10.1142/s0217979214501410.

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First-principles calculations based on Hartree–Fock (HF) and density functional theory (DFT) levels of approximation have been carried out in order to study the stability of graphene clusters as a function of number of carbon atoms (N). The variation of calculated binding energy per carbon atom with corresponding number of carbon atoms (N) in graphene cluster almost saturates after the cluster size consisting of 96 carbon atoms, with binding energy per carbon atom 8.24 eV/atom. Adsorption of halogen atoms, ( F , Cl and Br ), on hydrogen passivated graphene ( H -graphene) was also studied systematically through first-principles DFT calculations by taking five different H -graphene clusters. The calculations showed that the most stable adsorption site for halogen adatoms on H -graphene being T site with binding energy 2.41 eV ( F ), 1.48 eV ( Cl ) and 1.19 eV ( Br ) on the H -graphene cluster consisting 96 carbon atoms. Moreover, on increasing the size of H -graphene cluster, the binding energy of halogen adatoms found to be increasing. The distances of adatom from the nearest carbon atom of H -graphene sheet were 1.47 Å ( F ), 2.71 Å ( Cl ) and 3.01 Å ( Br ), however, the adatom heights from the H -graphene basal plane were 2.22 Å ( F ), 2.90 Å ( Cl ), and 3.19 Å ( Br ). The bonding of halogen adatoms on H -graphene were through the charge transfer; 0.30 | e | ( F ), 0.37 | e | ( Cl ) and 0.19 | e | ( Br ), from H -graphene to adatoms and includes the negligible local distortion in the underlying planner H -graphene. Charge redistribution upon adsorption induces significant dipole moments 2.16 D ( F ), 4.81 D ( Cl ) and 3.08 D ( Br ) on H -graphene. The calculated HOMO–LUMO energy gap of adatom- H -graphene and H -graphene does not differ significantly up to the cluster size N = 30, however, beyond N = 30 adsorption of halogen adatoms significantly opens the HOMO–LUMO energy gap on H -graphene and the opening of HOMO–LUMO energy gap also saturates from N = 96. Correlation of computed HOMO–LUMO energy gap and corresponding binding energy of adatom- H -graphene systems have been also studied.

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15

Corkill, Jennifer L., and James R. Chelikowsky. "Adatom-adatom and adatom-surface interactions: Islands and chains of Cl on GaAs(110)." Physical Review B 53, no. 19 (May 15, 1996): 12605–8. http://dx.doi.org/10.1103/physrevb.53.12605.

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16

SHIGETA, YUKICHI, RYOTA NEGISHI, and MASAHIKO SUZUKI. "LOCAL ELECTRONIC STATES ON TWO-DIMENSIONAL NANOSCALE ISLAND OF Si AND Ge FABRICATED ON Si(111) 7 × 7 SUBSTRATE." International Journal of Nanoscience 08, no. 06 (December 2009): 595–603. http://dx.doi.org/10.1142/s0219581x09006444.

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Nanoscale islands on semiconductor are a strong candidate as building block in nanodevices. In the nanoisland, some local deformation is induced by the surface tension, which has a great influence on the electronic property of the nanoislands. To study the electronic structure of two-dimensional (2D) nanoislands of Si and Ge on the Si(111) 7 × 7 surface, we formed nanoislands of the same size and measured with angle resolved ultraviolet photoelectron spectroscopy (ARUPS), scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS). We found that the nanoisland shows a characteristic fine structure due to some strain. We also calculated a relation between the strain and electronic state based on the density-functional theory. In the calculation, the dangling-bond state at the strained adatom on the nanoisland (SR state) shifts to lower energy, which has liner dependence with the height of the adatoms. The ARUPS spectrum and the STS show characteristic peaks corresponding to the SR state, whose energy depends on the deformation of the adatom. The height of the adatom on the nanoisland estimated from the energy difference is consistent with a result of the STM measurement. The strain of adatoms can be estimated from the electronic structure.

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17

Sabisch, M., P. Krüger, A. Mazur, and J. Pollmann. "Structure of 6H–SiC(0001) Surfaces from AB-Initio Calculations." Surface Review and Letters 05, no. 01 (February 1998): 199–205. http://dx.doi.org/10.1142/s0218625x98000372.

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We report the results of ab-initio calculations of structural properties of hexagonal 6H–SiC(0001) surfaces. The calculations have been carried out self-consistently within local density approximation employing supercell geometries, smooth norm-conserving pseudopotentials in separable form and Gaussian orbital basis sets. We have investigated several structural models for adatom-induced [Formula: see text] reconstructions with adsorbed Si or C adatoms or trimers residing in threefold-symmetric T 4 or H 3 positions above Si- or C-terminated substrate surfaces, respectively. In the case of the Si-terminated substrate surface our results favor Si adatoms in T 4 sites as optimal configuration in very good agreement with experimental data. For the C-terminated substrate surface our results indicate that none of the investigated [Formula: see text] adatom or trimer configurations is the optimal surface structure.

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18

Silly, Fabien, Marina Pivetta, Markus Ternes, François Patthey, Jonathan P. Pelz, and Wolf-Dieter Schneider. "Coverage-dependent self-organization: from individual adatoms to adatom superlattices." New Journal of Physics 6 (February 5, 2004): 16. http://dx.doi.org/10.1088/1367-2630/6/1/016.

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19

Xu, Wei, and James B. Adams. "W adatom-adatom interactions on the W(110) surface." Surface Science 339, no. 3 (October 1995): 241–46. http://dx.doi.org/10.1016/0039-6028(95)00653-2.

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20

Дубровский, В. Г. "Зависимость скорости роста и структуры III-V нитевидных нанокристаллов от площади сбора адатомов на поверхности подложки." Письма в журнал технической физики 47, no. 9 (2021): 37. http://dx.doi.org/10.21883/pjtf.2021.09.50906.18727.

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A theoretical analysis is presented for the growth rate and structure of III-V nanowires depending on the collection area of group III adatoms on the substrate surface. An expression for the maximum possible nanowire vertical growth rate is obtained and different reasons are analyzed for its suppression in different technologies. It is shown that the maximum growth rate is proportional to the collection area and inversely proportional to the squared nanowire radius. It is demonstrated that self-catalyzed GaAs nanowires grow or shrink radially at large or small adatom collection areas, respectively, having the zincblende crystal phase in both cases. The wurtzite phase forms in GaAs nanowires growing only axially at the intermediate adatom collection areas.

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21

Cao, P. L., D. E. Ellis, and V. P. Dravid. "First-principles study of initial stage of Ni thin-film growth on a TiO2 (110) surface." Journal of Materials Research 14, no. 9 (September 1999): 3684–89. http://dx.doi.org/10.1557/jmr.1999.0497.

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The bonding structure and binding character for the initial stage of thin-film growth of Ni on a rutile (110) surface were studied using first-principles density functional theory. Our results show that, in the first monolayer, Ni atoms are preferentially adsorbed on top of bridging oxygen atoms and upon secondary surface oxygen. The bond strength between Ni adatom and substrate is much stronger than that between Ni adatoms. About 0.3 electrons are transferred from Ni atoms to substrate in low coverage; the adsorption of additional Ni atoms on neighboring sites decreases this transfer. In addition to the ionic bonding component, some covalent character is found in the Ni adatom–substrate bond.

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22

Moitra, A., S. Kim, S. J. Park, S. G. Kim, and M. F. Horstemeyer. "The effect of vanadium-carbon monolayer on the adsorption of tungsten and carbon atoms on tungsten-carbide (0001) surface." Science of Sintering 43, no. 2 (2011): 153–59. http://dx.doi.org/10.2298/sos1102153m.

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We report a first-principles calculations to study the effect of a vanadium-carbon (VC) monolayer on the adsorption process of tungsten (W) and carbon (C) atoms onto tungsten-carbide (WC) (0001) surface. The essential configuration for the study is a supercell of hexagonal WC with a (0001) surface. When adding the VC monolayer, we employed the lowest energy configuration by examining various configurations. The total energy of the system is computed as a function of the W or C adatoms? height from the surface. The adsorption of a W and C adatom on a clean WC (0001) surface is compared with that of a W and C adatom on a WC (0001) surface with VC monolayer. The calculations show that the adsorption energy increased for both W and C adatoms in presence of the VC monolayer. Our results provide a fundamental understanding that can explain the experimentally observed phenomena of inhibited grain growth during sintering of WC or WC-Co powders in presence of VC.

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23

Li, Jun, and Bang-Gui Liu. "Long-lived Néel states in antiferromagnetic quantum spin chains with strong uniaxial anisotropy for atomic-scale antiferromagnetic spintronics." RSC Advances 5, no. 129 (2015): 106333–38. http://dx.doi.org/10.1039/c5ra19582a.

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We achieve a powerful life-time expression of the Neel states for arbitrary parameters and show that for famous Fe adatom chains on Cu₂N surface, 14 or 16 Fe adatoms are enough to obtain a long life-time for Neel state storage of information.

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24

Süveges, Kristóf. "Adatok néhány védett növényfaj elterjedéséhez és másodlagos élőhelyeken való előfordulásához." Kitaibelia 27, no. 2 (October 3, 2022): 183–99. http://dx.doi.org/10.17542/kit.27.009.

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Jelen dolgozatban a 2016 és 2021 közötti időszakban gyűjtött, hazánkban védett és fokozottan védett növényfajokra vonatkozó florisztikai megfigyeléseimet teszem közzé. Az cikkben közölt adatok összességében Magyarország 31 kistáját érintik, ugyanakkor a legtöbb adatom a Nagyalföldről, azon belül is Pest és Bács-Kiskun megyék területéről származik. A dolgozatban 41 védett és három fokozottan védett edényes növényfaj előfordulásait ismertetem (két haraszt és 42 virágos növény), az ismertetett előfordulások egy része kistáji vagy nagyobb földrajzi léptékben is újdonságnak számít (pl.: Botrychium matricariifolium, Thlaspi alliaceum és Nasturtium officinale). Bizonyos fajok megfigyelései a közzé tett adatok tekintetében vagy florisztikai értelemben nem túl intenzíven kutatott területekről származnak, vagy az adott térségben és/vagy országosan is ritkának számítanak. Egyes fajok esetében az újonnan közölt előfordulásaik kifejezetten egy-egy térségben való elterjedési adatainak kiegészítéséül szolgálnak. Adatot szolgáltatok néhány –florisztikai publikációk alapján – meglehetősen alulkutatottnak tűnő kistáj növényzetéhez (pl.: Dorozsma-Majsai-homokhát, Bácskai-löszös-síkság), valamint igyekszem rámutatni a magyarországi csatornák faj- és biodiverzitás megőrzésében játszott szerepére a Duna–Tisza-csatorna példáján. A Duna–Tisza-csatornából és annak rézsűiről 12 védett növényfaj adatát teszem közzé ebben a kéziratban.

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25

Liu, Pan, Maokun Wu, Hui Liu, Feng Lu, Wei-Hua Wang, and Kyeongjae Cho. "First-Principle Prediction on STM Tip Manipulation of Ti Adatom on Two-Dimensional Monolayer YBr3." Scanning 2019 (February 4, 2019): 1–7. http://dx.doi.org/10.1155/2019/5434935.

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Scanning tunneling microscopy (STM) is an important tool in surface science on atomic scale characterization and manipulation. In this work, Ti adatom manipulation is theoretically simulated by using a tungsten tip (W-tip) in STM based on first-principle calculations. The results demonstrate the possibility of inserting Ti adatoms into the atomic pores of monolayer YBr3, which is thermodynamically stable at room temperature. In this process, the energy barriers of vertical and lateral movements of Ti are 0.38 eV and 0.64 eV, respectively, and the Ti atoms are stably placed within YBr3 by >1.2 eV binding energy. These theoretical predictions provide an insight that it is experimentally promising to manipulate Ti adatom and form artificially designed 2D magnetic materials.

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26

Rilling, W. K., C. M. Gilmore, T. D. Andreadis, and J. A. Sprague. "An embedded-atom-method study of diffusion of an Ag adatom on (111) Ag." Canadian Journal of Physics 68, no. 9 (September 1, 1990): 1035–40. http://dx.doi.org/10.1139/p90-146.

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The activation energy, vibrational frequency, and surface-diffusion jumps of a single adatom on a perfect (111) surface were studied using the embedded-atom method. The activation energy was determined with a conjugate gradient energy-minimization procedure. The surface adatom was moved in steps across the (111) plane through a saddle point. The adatom position was fixed within (parallel to) the (111) plane; but, the Ag adatom was free to relax, normal to the (111) plane. In this way the adatom was free to ride up over the saddle point; so that at each fixed position within the (111) plane the Ag adatom was free to move to its minimum energy. Also all of the atoms within the Ag crystal were free to relax to minimum-energy positions as the Ag adatom was moved across the surface. The minimum activation energy calculated for adatom diffusion was 0.058 eV. The embedded-atom method was also combined with a molecular dynamics simulation to observe the vibrations of the surface atoms and the adatom and to observe surface-diffusion jumps of the adatom. The adatom jumped to new surface sites at a frequency of approximately 1 × 1012 jumps s−1 at a temperature of 700 K.

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27

Shao, Meihui, Kaixuan Jin, and Xiaojie Liu. "Interactions and electronic properties of adatom/Gra/adatom sandwich complexes." Materials Chemistry and Physics 272 (November 2021): 125013. http://dx.doi.org/10.1016/j.matchemphys.2021.125013.

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28

Stepanyuk, V. S., N. N. Negulyaev, L. Niebergall, and P. Bruno. "Effect of quantum confinement of surface electrons on adatom–adatom interactions." New Journal of Physics 9, no. 10 (October 31, 2007): 388. http://dx.doi.org/10.1088/1367-2630/9/10/388.

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29

WANG, CHANGQING, YU JIA, XUEQING WANG, XINJIAN LI, XING HU, and SONGYOU WANG. "MOLECULAR DYNAMICS SIMULATIONS OF SINGLE Si ADATOM DIFFUSION ON THE Si(001) SURFACE AND ACROSS SINGLE-LAYER Si(001) STEPS." Modern Physics Letters B 22, no. 02 (January 20, 2008): 117–25. http://dx.doi.org/10.1142/s0217984908014602.

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By using the Stillinger–Weber atomic interactional potential, we have carried out molecular dynamics simulations of single Si adatom diffusing on the Si(001) surface and single-layer Si(001) steps at temperatures ranging from 1000 K to 1300 K. We have presented one new diffusion pathway of a single Si adatom diffusing on the Si(001) along the direction perpendicular to dimer rows, that can weaken the diffusion anisotropy. We have investigated the process of the single Si adatom diffusing across single-layer Si(001) steps as well and given adatom diffusion pathways of step-flow and transformation of single-layer into double-layer steps. Our results show that the exchange between an adatom and a surface atom plays an important role in the adatom diffusion process above 1000 K.

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30

Jonker, B. T. "Surface adatom-adatom coordination and orientation determined by low energy Auger electron and photoelectron diffraction due to adatom emission." Surface Science 306, no. 1-2 (April 1994): L555—L562. http://dx.doi.org/10.1016/0039-6028(94)91177-0.

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Métois, J. J., and M. Audiffren. "An Experimental Study of Step Dynamics under the Influence of Electromigration: Si(111)." International Journal of Modern Physics B 11, no. 31 (December 20, 1997): 3691–702. http://dx.doi.org/10.1142/s0217979297001878.

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The velocity of monoatomic step motion in the neighborhood of a bunch has been measured in situ using a UHV electron microscope. The width of step bunches at different temperatures and the intrinsic time that lead to step bunching have also been determined. Direct and alternating current were used to heat the Silicon(111) between 1000°C and 1300°C. The results show that the diffusion regime prevails. The asymmetry of the surface diffusion of adatoms is proved experimentally. It is consistent with the adatom electromigration effects. The surface diffusion field under the influence of an electric current can induce an attractive force between the steps. This force balances the step-step repulsive interactions (entropic and energetic) inside the bunch and stabilizes its width. The effective charge on the adatom has been estimated from the critical frequency of AC when the step bunching does not operate. It is around 0.001 electron.

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32

BROCKS, G., P. J. KELLY, and R. CAR. "Ab-Initio Calculation of Migration Energies of Adatoms on the Si (100) Surface." International Journal of Modern Physics C 02, no. 01 (March 1991): 288–91. http://dx.doi.org/10.1142/s0129183191000342.

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The binding sites for adsorption of a single Si atom on the reconstructed Si (100) surface are identified using first-principles total energy calculations. By mapping out the total energy as a function of the position of the adatom on the surface, we establish several saddle points for migration over the surface. Similar calculations for P and Al adatoms establish the most important chemical trend.

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33

Dong, Chen. "The Migration Behaviors of Individual Fe Adatom on Fe Nanoparticle." Advanced Materials Research 1028 (September 2014): 34–39. http://dx.doi.org/10.4028/www.scientific.net/amr.1028.34.

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The migration behaviors of Fe adatom on Fe nanoparticles have been explored by the nudged elastic band (NEB) method. We take nanoparticle consisting of 2465 atoms as an example to illustrate the energy barriers and the migration pathways of Fe adatom on Fe nanoparticle. For the adatom at the three typical kinds of locations, the hopping mechanism is more favorable with the lowest barriers and the exchange mechanism requires relatively higher energies. For the single adatom far away from the interface region, a single adatom on each nanoparticle facet follows a migration behavior similar to that on a bcc surface. In the interface region, there is a competition between the direct crossing mechanism and the indirect crossing mechanism. In addition, the locations have obvious influences on the migration behaviors of the adatom and the effects are to some extent restricted by the migration mechanism.

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34

Kappus, Wolfgang. "Strain induced adatom correlations." Surface Science 606, no. 23-24 (December 2012): 1842–54. http://dx.doi.org/10.1016/j.susc.2012.07.032.

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35

Dong, Meifeng, and Xinxiang Song. "Interaction of chlorine adatom with lithium adatom on opposite sides of graphene." IOP Conference Series: Materials Science and Engineering 307 (February 2018): 012033. http://dx.doi.org/10.1088/1757-899x/307/1/012033.

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36

GÜNTHER, S., A. HITZKE, and R. J. BEHM. "LOW ADATOM MOBILITY ON THE (1 × 2)-MISSING-ROW RECONSTRUCTED Au(110) SURFACE." Surface Review and Letters 04, no. 06 (December 1997): 1103–8. http://dx.doi.org/10.1142/s0218625x97001371.

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Adsorption and mobility of Au adatoms on Au (110)-(1×2) were studied by low temperature scanning tunneling microscopy (STM). Up to 0.4-monolayer coverage the troughs of the missing row reconstruction are preferentially filled. By following the mobility of individual adatoms at 125 K and 170 K the adatom hopping barrier inside the troughs in the [Formula: see text] direction is determined to Ed=0.40–0.44 eV, while for diffusion on locally unreconstructed parts of the surface we obtain a lower limit of 0.38 eV. By comparing the cluster size distribution obtained for themally immobile adatoms at 125 K with that from simulations, it is demonstrated that transient mobility plays no significant role in Au / Au (110) self-adsorption. During Au deposition at 190 K domain boundaries ("faulted troughs") are observed to form in the 1× 2 substrate; a tentative mechanism involving exchange diffusion of Au adatoms is proposed.

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37

Pang, Qing, Long Li, Lin-li Zhang, Chun-ling Zhang, and Yu-ling Song. "Functionalization of germanene by metal atoms adsorption: A first-principles study." Canadian Journal of Physics 93, no. 11 (November 2015): 1310–18. http://dx.doi.org/10.1139/cjp-2015-0206.

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First-principles calculations were performed to study the adsorption characteristics of 15 different metal atoms on germanene. For the alkali metal adatoms (Li, Na, and K) on germanene, the bonding is approximately ideal ionic and the semimetallic germanene finally becomes metallic with a small band gap opening at the Dirac point. The bonding of alkaline earth metal atoms (Be, Mg, and Ca) to germanene is a mixture of ionic and covalent. The Be and Mg adsorptions lead to semiconducting behavior in germanene, while similar to Li, Na, and K adsorptions, the Ca adsorbed germanene is metallic. For most transition metal adatoms, a strong covalent bonding behavior is found between the adatom and germanene layer, which causes much larger distortions in the germanene lattice. As a result of partially occupied d orbital, the transition metals show also diverse electronic structures when interacting with germanene, such as nonmagnetic metal, nonmagnetic semiconductor, ferromagnetic metal, ferromagnetic semiconductor, and more particularly, ferromagnetic half-metal. In addition, the analysis of the partial density of states indicates that the ferromagnetic property of the obtained transition metal – germanene systems mainly results from the spin-split of the adatom 3d states. The rich electronic and magnetic properties of metal–germanene systems may have potential applications for designing new nanoscale electronic and spintronic devices.

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38

Kolli, Venkata Sai Pavan Choudary, Vipin Kumar, Shobha Shukla, and Sumit Saxena. "Electronic Transport in Oxidized Zigzag Graphene Nanoribbons." MRS Advances 2, no. 02 (2017): 97–101. http://dx.doi.org/10.1557/adv.2017.55.

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ABSTRACT The electronic and transport properties of graphene nanoribbons strongly depends on different types of adatoms. Oxygen as adatom on graphene is expected to resemble oxidized graphene sheets and enable in understanding their transport properties. Here, we report the transport properties of oxygen adsorbed zigzag edge saturated graphene nanoribbon. It is interesting to note that increasing the number of oxygen adatoms on graphene sheets lift the spin degeneracy as observed in the transmission profile of graphene nanoribbons. The relative orientation of the oxygen atom on the graphene basal plane is detrimental to flow of spin current in the nanoribbon.

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39

Würde, K., P. Krüger, A. Mazur, and J. Pollmann. "First-Principles Investigations of the Atomic and Electronic Structure of Pb, Sn and Ge Adsorbed on the ${\rm Ge}(111)\mbox{-}(\sqrt{3}\times\sqrt{3})$ Surface." Surface Review and Letters 05, no. 01 (February 1998): 105–10. http://dx.doi.org/10.1142/s0218625x98000220.

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Submonolayer adsorption of group-IV elements (Ge, Sn, Pb) on the Ge(111) surface has been investigated using first-principles pseudopotential total-energy and force calculations. The most prominent adsorption geometries, namely T4 and H3, are compared with respect to their atomic and electronic structure. As the most striking result, our calculations favor adsorption of adatoms in thresfold-symmetric T4 sites for all three different adatom species in agreement with earlier predictions and experiment.

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40

Takano, J., Masao Doyama, and Y. Kogure. "Motion and conversion energies of adatom and adatom clusters on gold (001) surface." Thin Solid Films 424, no. 1 (January 2003): 45–49. http://dx.doi.org/10.1016/s0040-6090(02)00905-7.

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41

Shilkrot, L. E., and D. J. Srolovitz. "Anisotropic elastic analysis and atomistic simulation of adatom-adatom interactions on solid surfaces." Journal of the Mechanics and Physics of Solids 45, no. 11-12 (November 1997): 1861–73. http://dx.doi.org/10.1016/s0022-5096(97)00024-0.

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42

E. Rodyakina, Ekaterina, Sergey S. Kosolobov, and Aleksandr V. Latyshev. "Electromigration of Silicon Adatoms on Silicon (111) Surface." Siberian Journal of Physics 6, no. 2 (July 1, 2011): 65–76. http://dx.doi.org/10.54362/1818-7919-2011-6-2-65-76.

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Existence of adatom gradient concentration on surface between step bunches was shown under sublimation, homoepitaxial growth and near equilibrium conditions on silicon (111) surface at above 900 ºС by means of in situ ultrahigh vacuum reflection electron microscopy and ex situ atomic force microscopy. It is experimentally confirmed that adatom have negative (at 1 100 ºС) and positive (at 1 300 ºС) effective charge. We found out the sign of adatom effective charge independent on the supersaturation volume on the surface. On the hasement of experimental data we evaluated the effective charge of adatom at 1 280ºС; this quantity is placed between 0,07 ± 0,01 and 0,17 ± 0,02 of electron unit

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43

Kautz, Natalie A., and S. Alex Kandel. "Alkanethiol Monolayers Contain Gold Adatoms, and Adatom Coverage Is Independent of Chain Length." Journal of Physical Chemistry C 113, no. 44 (October 9, 2009): 19286–91. http://dx.doi.org/10.1021/jp907846u.

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44

Jang, Byungryul, Sergej Riemer, and G. M. Pastor. "Chiral Magnetic Interactions in Small Fe Clusters Triggered by Symmetry-Breaking Adatoms." Symmetry 15, no. 2 (February 2, 2023): 397. http://dx.doi.org/10.3390/sym15020397.

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The chirality of the interaction between the local magnetic moments in small transition-metal alloy clusters is investigated in the framework of density-functional theory. The Dzyaloshinskii–Moriya (DM) coupling vectors Dij between the Fe atoms in Fe2X and Fe3X with X = Cu, Pd, Pt, and Ir are derived from independent ground-state energy calculations for different noncollinear orientations of the local magnetic moments. The local-environment dependence of Dij and the resulting relative stability of different chiral magnetic orders are analyzed by contrasting the results for different adatoms X and by systematically varying the distance between the adatom X and the Fe clusters. One observes that the adatoms trigger most significant DM couplings in Fe2X, often in the range of 10–30 meV. Thus, the consequences of breaking the inversion symmetry of the Fe dimer are quantified. Comparison between the symmetric and antisymmetric Fe-Fe couplings shows that the DM couplings are about two orders of magnitude weaker than the isotropic Heisenberg interactions. However, they are in general stronger than the anisotropy of the symmetric couplings. In Fe3X, alloying induces interesting changes in both the direction and strength of the DM couplings, which are the consequence of breaking the reflection symmetry of the Fe trimer and which depend significantly on the adatom-trimer distance. A local analysis of the chirality of the electronic energy shows that the DM interactions are dominated by the spin-orbit coupling at the adatoms and that the contribution of the Fe atoms is small but not negligible.

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45

Katoch, Jyoti. "Adatom-induced phenomena in graphene." Synthetic Metals 210 (December 2015): 68–79. http://dx.doi.org/10.1016/j.synthmet.2015.07.017.

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46

Fukuda, T. "Random adatom heights in surfaces." Surface Science 351, no. 1-3 (May 1996): 103–10. http://dx.doi.org/10.1016/0039-6028(95)01261-3.

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47

Stoop, P. M., J. H. van der Merwe, and M. W. H. Braun. "Adatom-rystal intermtion potentials. Part 1: A tungsten adatom on a tungsten {110} substrate." Philosophical Magazine B 63, no. 4 (April 1991): 907–22. http://dx.doi.org/10.1080/13642819108205546.

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48

Seehofer, L., G. Falkenbeng, and R. L. Johnson. "Charge Transfer and Surface Diffusion of Lead on Ge(111)." Surface Review and Letters 05, no. 01 (February 1998): 111–17. http://dx.doi.org/10.1142/s0218625x98000232.

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Small amounts of Pb significantly enhance the surface diffusion on the Ge(111)c(2 × 8) surface. Scanning tunneling microscopy at different sample bias polarities has been used to study the local geometric and electronic properties of the mixed Pb and Ge adatom structure. It was found that all Ge adatoms transfer charge to the Ge rest atoms whereas the Pb atoms exist in two different electronic configurations. Pb atoms which do not transfer charge to Ge rest atoms allow the existence of various characteristic Pb-induced defects in the c(2 × 8) reconstruction. During the formation of these defects vacancies are created which facilitate the diffusion of adatoms over large distances on the surface.

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49

Tanaka, Hideyuki, Takashi Yokoyama, and Isao Sumita. "Giant adatom-like structures observed with scanning tunneling microscopy: super adatoms on Si(331)." Applied Surface Science 76-77 (March 1994): 340–46. http://dx.doi.org/10.1016/0169-4332(94)90365-4.

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50

Røe, Ingeborg Treu, and Sondre Kvalvåg Schnell. "Slow surface diffusion on Cu substrates in Li metal batteries." Journal of Materials Chemistry A 9, no. 17 (2021): 11042–48. http://dx.doi.org/10.1039/d1ta02300d.

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Li adatom SDBs are affected by the local crystal structure of the surroundings. Cu substrates introduce vacancies and disorder in the Li metal anode, which increases the adatom SDB and therefore the tendency to form Li dendrites on the surface.

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