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Articles de revues sur le sujet « STM simulations »

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Auteur : Grafiati
Publié le 28 septembre 2024

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1

Wilson, J. H., D. A. McInnes, J. Knall, A. P. Sutton et J. B. Pethica. « Quantitative voltage-dependent STM image simulations for semiconductors ». Ultramicroscopy 42-44 (juillet 1992) : 801–8. http://dx.doi.org/10.1016/0304-3991(92)90361-m.

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2

Bocquet, Marie-Laure, et Bin Wang. « Metal–organic interaction probed by First Principles STM simulations ». Progress in Surface Science 85, no 9-12 (septembre 2010) : 435–59. http://dx.doi.org/10.1016/j.progsurf.2010.09.001.

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3

Tremblay, Jean Christophe, et María Blanco-Rey. « Manipulating interfacial hydrogens at palladium via STM ». Physical Chemistry Chemical Physics 17, no 21 (2015) : 13973–83. http://dx.doi.org/10.1039/c5cp00663e.

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In this contribution, we provide a quantum dynamical analysis of the interfacial hydrogen migration mediated by scanning tunneling microscopy (STM). It is observed that the hydrogen impurity favors resurfacing over occupation of the bulk and subsurface sites whenever possible. The present simulations give strong indication that the experimentally observed protuberances after STM-excitation are due to H accumulating in the vicinity of the surface.
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4

Zhang, Rui, Liang Li, Laszlo Frazer, Kelvin B. Chang, Kenneth R. Poeppelmeier, Maria K. Y. Chan et Jeffrey R. Guest. « Atomistic determination of the surface structure of Cu2O(111) : experiment and theory ». Physical Chemistry Chemical Physics 20, no 43 (2018) : 27456–63. http://dx.doi.org/10.1039/c8cp06023a.

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Nakagiri, Nobuyuki, et Hiroshi Kaizuka. « Simulations of STM Images and Work Function for Rough Surfaces ». Japanese Journal of Applied Physics 29, Part 1, No. 4 (20 avril 1990) : 744–49. http://dx.doi.org/10.1143/jjap.29.744.

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Rochefort, Alain, Stéphane Bedwani et Alejandro Lopez-Bezanilla. « Evidence for π-Interactions in Stacked Polymers by STM Simulations ». Journal of Physical Chemistry C 115, no 38 (septembre 2011) : 18625–33. http://dx.doi.org/10.1021/jp204832q.

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Magoga, Michaël, Fabien Archambault et Jorge I. Cerdá. « Nt_STM : A step forward in Scanning Tunneling Microscopy (STM) simulations ». Computer Physics Communications 183, no 6 (juin 2012) : 1246–49. http://dx.doi.org/10.1016/j.cpc.2012.02.003.

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Rubio-Verdú, C., G. Sáenz-Arce, J. Martinez-Asencio, D. C. Milan, M. Moaied, J. J. Palacios, M. J. Caturla et C. Untiedt. « Graphene flakes obtained by local electro-exfoliation of graphite with a STM tip ». Physical Chemistry Chemical Physics 19, no 11 (2017) : 8061–68. http://dx.doi.org/10.1039/c6cp07236d.

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LI QUN-XIANG, YANG JIN-LONG, HOU JIAN-GUO, WANG KE-LIN et ZHU QING-SHI. « THEORETICAL SIMULATIONS OF STM IMAGES FOR C60 WITH DIFFERENT ADSORBED ORIENTATIONS ». Acta Physica Sinica 48, no 8 (1999) : 1477. http://dx.doi.org/10.7498/aps.48.1477.

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10

Máca, F., W. A. Hofer et J. Redinger. « Ab initio simulations and STM-images for Co/Pt(110) surfaces ». Surface Science 482-485 (juin 2001) : 844–49. http://dx.doi.org/10.1016/s0039-6028(01)00741-5.

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Ošťádal, I., P. Kocán, J. Mysliveček et P. Sobotík. « Ag/Si(111)-(7×7) Heteroepitaxy—STM Experiment and KMC Simulations ». Czechoslovak Journal of Physics 53, no 1 (janvier 2003) : 41–48. http://dx.doi.org/10.1023/a:1022493503321.

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Czech, Barbara, et Barbara Stankiewicz. « The Na-adsorbed Ge(001) surface : Structure and STM image simulations ». Applied Surface Science 254, no 14 (mai 2008) : 4279–85. http://dx.doi.org/10.1016/j.apsusc.2008.01.009.

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Stankiewicz, B. « Simulations of iodine adsorbed Ge(001) surface and its STM images ». Applied Surface Science 254, no 14 (mai 2008) : 4380–85. http://dx.doi.org/10.1016/j.apsusc.2008.01.055.

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14

Allongue, Philippe, et Jérôme Kasparian. « Monte-Carlo Simulations of Si Etching : Comparison with in-situ STM images ». Microscopy Microanalysis Microstructures 5, no 4-6 (1994) : 257–67. http://dx.doi.org/10.1051/mmm:0199400504-6025700.

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15

Littenberg-Tobias, Joshua, Elizabeth Borneman et Justin Reich. « Measuring Equity-Promoting Behaviors in Digital Teaching Simulations : A Topic Modeling Approach ». AERA Open 7 (janvier 2021) : 233285842110456. http://dx.doi.org/10.1177/23328584211045685.

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Diversity, equity, and inclusion (DEI) issues are urgent in education. We developed and evaluated a massive open online course ( N = 963) with embedded equity simulations that attempted to equip educators with equity teaching practices. Applying a structural topic model (STM)—a type of natural language processing (NLP)—we examined how participants with different equity attitudes responded in simulations. Over a sequence of four simulations, the simulation behavior of participants with less equitable beliefs converged to be more similar with the simulated behavior of participants with more equitable beliefs ( ES [effect size] = 1.08 SD). This finding was corroborated by overall changes in equity mindsets ( ES = 0.88 SD) and changed in self-reported equity-promoting practices ( ES = 0.32 SD). Digital simulations when combined with NLP offer a compelling approach to both teaching about DEI topics and formatively assessing learner behavior in large-scale learning environments.
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16

Tuluce Demiray, Seyma, Hasan Bulut et Fethi Bin Muhammad Belgacem. « Sumudu Transform Method for Analytical Solutions of Fractional Type Ordinary Differential Equations ». Mathematical Problems in Engineering 2015 (2015) : 1–6. http://dx.doi.org/10.1155/2015/131690.

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We make use of the so-called Sumudu transform method (STM), a type of ordinary differential equations with both integer and noninteger order derivative. Firstly, we give the properties of STM, and then we directly apply it to fractional type ordinary differential equations, both homogeneous and inhomogeneous ones. We obtain exact solutions of fractional type ordinary differential equations, both homogeneous and inhomogeneous, by using STM. We present some numerical simulations of the obtained solutions and exhibit two-dimensional graphics by means of Mathematica tools. The method used here is highly efficient, powerful, and confidential tool in terms of finding exact solutions.
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17

Kilina, Svetlana, Dzmitry A. Yarotski, A. Alec Talin, Sergei Tretiak, Antoinette J. Taylor et Alexander V. Balatsky. « Unveiling Stability Criteria of DNA-Carbon Nanotubes Constructs by Scanning Tunneling Microscopy and Computational Modeling ». Journal of Drug Delivery 2011 (20 mars 2011) : 1–9. http://dx.doi.org/10.1155/2011/415621.

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We present a combined approach that relies on computational simulations and scanning tunneling microscopy (STM) measurements to reveal morphological properties and stability criteria of carbon nanotube-DNA (CNT-DNA) constructs. Application of STM allows direct observation of very stable CNT-DNA hybrid structures with the well-defined DNA wrapping angle of 63.4° and a coiling period of 3.3 nm. Using force field simulations, we determine how the DNA-CNT binding energy depends on the sequence and binding geometry of a single strand DNA. This dependence allows us to quantitatively characterize the stability of a hybrid structure with an optimal π-stacking between DNA nucleotides and the tube surface and better interpret STM data. Our simulations clearly demonstrate the existence of a very stable DNA binding geometry for (6,5) CNT as evidenced by the presence of a well-defined minimum in the binding energy as a function of an angle between DNA strand and the nanotube chiral vector. This novel approach demonstrates the feasibility of CNT-DNA geometry studies with subnanometer resolution and paves the way towards complete characterization of the structural and electronic properties of drug-delivering systems based on DNA-CNT hybrids as a function of DNA sequence and a nanotube chirality.
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18

Qin, Yuan, Yingying Yang, Man Yao, Xiaowan Xue, Xudong Wang, Hao Huang, Ting Chen, Dong Wang et Lijun Wan. « Self-assembly of an oligo(p-phenylenevinylene)-based molecule on an HOPG surface : insights from multi-scale simulation and STM observation ». RSC Advances 8, no 56 (2018) : 31868–73. http://dx.doi.org/10.1039/c8ra05477k.

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DFT and MD simulations together with STM investigation were perfomed to study the weak interactions and structural stability of an oligo(p-phenylenevinylene)-based molecule on highly oriented pyrolytic graphite surface at different temperatures.
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19

Minns, Charles K., et Brian J. Shuter. « A semi-mechanistic seasonal temperature-profile model (STM) for the period of stratification in dimictic lakes ». Canadian Journal of Fisheries and Aquatic Sciences 70, no 2 (février 2013) : 169–81. http://dx.doi.org/10.1139/cjfas-2012-0253.

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A semi-mechanistic seasonal temperature-profile model (STM) for stratified lakes was successfully tested with six Ontario data sets. The STM has eight parameters: the days of year for the start and end of stratification and the midsummer surface temperature peak ([Formula: see text]); the temperature at the onset and end of stratification and [Formula: see text]; the seasonal development of the thermocline depth (two parameters); and the steepness of the depth transition from epilimnion to hypolimnion. The STM was fitted using nonlinear least squares with R2 ranging from 0.91 to 0.99 and root mean square errors of 0.80 to 1.42 °C. Residuals were evenly distributed with respect to date and depth with 69.4% to 95.9% ± 1.0 °C. On average, observed-estimated temperature differences range from –0.24 to –0.03 °C and +0.16 to +0.37 °C for estimated temperatures of 5 and 25 °C, respectively. Simulations with daily data sets showed the STM fit was insensitive to reductions in the length of sampling duration and sampling frequency. Several STM parameters were well-estimated by published equations based on morphometric, climatic, and location variables.
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20

Zou, Yimin, Bin Tu, Lanlan Yu, Yongfang Zheng, Yuchen Lin, Wendi Luo, Yanlian Yang, Qiaojun Fang et Chen Wang. « Peptide conformation and oligomerization characteristics of surface-mediated assemblies revealed by molecular dynamics simulations and scanning tunneling microscopy ». RSC Advances 9, no 70 (2019) : 41345–50. http://dx.doi.org/10.1039/c9ra09320f.

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The characteristics of peptide conformations in both solution and surface-bound states, using poly-glycine as a model structure, are analyzed by using molecular dynamics (MD) simulations and scanning tunneling microscopy (STM).
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21

Hwang, Jiyoon, Denis Krylov, Robbie Elbertse, Sangwon Yoon, Taehong Ahn, Jeongmin Oh, Lei Fang et al. « Development of a scanning tunneling microscope for variable temperature electron spin resonance ». Review of Scientific Instruments 93, no 9 (1 septembre 2022) : 093703. http://dx.doi.org/10.1063/5.0096081.

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Recent advances in improving the spectroscopic energy resolution in scanning tunneling microscopy (STM) have been achieved by integrating electron spin resonance (ESR) with STM. Here, we demonstrate the design and performance of a homebuilt STM capable of ESR at temperatures ranging from 1 to 10 K. The STM is incorporated with a homebuilt Joule–Thomson refrigerator and a two-axis vector magnet. Our STM design allows for the deposition of atoms and molecules directly into the cold STM, eliminating the need to extract the sample for deposition. In addition, we adopt two methods to apply radio-frequency (RF) voltages to the tunnel junction: the early design of wiring to the STM tip directly and a more recent idea to use an RF antenna. Direct comparisons of ESR results measured using the two methods and simulations of electric field distribution around the tunnel junction show that, despite their different designs and capacitive coupling to the tunnel junction, there is no discernible difference in the driving and detection of ESR. Furthermore, at a magnetic field of ∼1.6 T, we observe ESR signals (near 40 GHz) sustained up to 10 K, which is the highest temperature for ESR-STM measurement reported to date, to the best of our knowledge. Although the ESR intensity exponentially decreases with increasing temperature, our ESR-STM system with low noise at the tunnel junction allows us to measure weak ESR signals with intensities of a few fA. Our new design of an ESR-STM system, which is operational in a large frequency and temperature range, can broaden the use of ESR spectroscopy in STM and enable the simple modification of existing STM systems, which will hopefully accelerate a generalized use of ESR-STM.
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22

Slawig, Diana, Leo Rizzi, Tom Rothe, Jörg Schuster et Christoph Tegenkamp. « Anisotropic transport properties of graphene-based conductor materials ». Journal of Materials Science 56, no 26 (17 juin 2021) : 14624–31. http://dx.doi.org/10.1007/s10853-021-06231-3.

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AbstractWe analyzed nanographite-based materials in a combined study including experimental analysis via 4-point probe STM and simulation to provide a complete picture of microscopic and macroscopic properties of the material. The two- and three-dimensional transport regimes were determined and evaluated regarding the anisotropy of the conductivity. The experimental results yield the full macroscopic conductivity tensor. Microstructural simulations are used to map those macroscopic properties to the microscopic building blocks of the sample. By combining those two, we present a coherent and comprehensive description of the electrical material parameters across several length scales.
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23

van Vörden, Dennis, Ben Wortmann, Nico Schmidt, Manfred Lange, Roberto Robles, Lothar Brendel, Christian A. Bobisch et Rolf Möller. « Following the steps of a reaction by direct imaging of many individual molecules ». Chemical Communications 52, no 49 (2016) : 7711–14. http://dx.doi.org/10.1039/c6cc02959k.

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Upon heating FeOEP-Cl reacts to FeTBP in many individual steps. STM can be used to distinguish the individual intermediate states and in combination with numerical simulations the reaction rates and activation energies can be calculated.
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24

Trandafir, Anamaria, G. Dan Pantoş et Adelina Ilie. « Borazatruxenes as precursors for hybrid C-BN 2D molecular networks ». Nanoscale 14, no 5 (2022) : 1929–43. http://dx.doi.org/10.1039/d1nr07194g.

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A C-BN, low symmetry, chiral 2D network forms from tribromo-borazatruxenes on Au(111) by hierarchical H assembly of homodimer building blocks (shown by STM/DFT simulations). Na atom trapping/adsorption engenders anisotropic charge transport therein.
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Mándi, Gábor, Norbert Nagy et Krisztián Palotás. « Arbitrary tip orientation in STM simulations : 3D WKB theory and application to W(110) ». Journal of Physics : Condensed Matter 25, no 44 (11 octobre 2013) : 445009. http://dx.doi.org/10.1088/0953-8984/25/44/445009.

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26

Mahmood, Ayyaz, Xingming Zeng, Awais Siddique Saleemi, Kum-Yi Cheng et Shern-Long Lee. « Electric-field-induced supramolecular phase transitions at the liquid/solid interface : cat-assembly from solvent additives ». Chemical Communications 56, no 62 (2020) : 8790–93. http://dx.doi.org/10.1039/d0cc01670e.

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The electrically triggered phase transformations of trimesic acid can be efficiently promoted to occur in an environment where trace levels of a highly polar solvent additive are present at the liquid/solid interface, as revealed by STM and DFT simulations.
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Liu, Xiao-Yan, Jing-Wen Cao, Xiao-Ling Qin, Xu-Liang Zhu, Xu-Hao Yu, Xue-Chun Wang, Xiao-Qing Yuan, Yu-He Liu, Yong Wang et Peng Zhang. « A Computational Validation of Water Molecules Adsorption on an NaCl Surface ». Crystals 11, no 6 (28 mai 2021) : 610. http://dx.doi.org/10.3390/cryst11060610.

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It was reported that a scanning tunneling microscopy (STM) study observed the adsorption geometry of a water monomer and a tetramer on NaCl(100) film. Based on first-principles density functional theory (DFT), the adsorption behavior of water on the NaCl surface was simulated with CASTEP code. The results showed that the water monomer almost lay on the NaCl(001) surface with one O–H bond tilted slightly downward. This was quite different from the STM observations. In fact, the experimental observation was influenced by the Au(111) substrate, which showed an upright form. A recent report on observations of two-dimensional ice structure on Au(111) substrate verified our simulations. However, the water tetramer formed a stable quadrate structure on the surface, which was consistent with observation. The intermolecular hydrogen bonds present more strength than surface adsorption. The simulations presented a clearer picture than experimental observations.
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ROBINSON, M. C., A. J. SLAVIN et K. DE'BELL. « A STUDY OF THE DIFFUSION OF Pb ON THE Au(111) SURFACE BY STM AND EAM-MD SIMULATIONS ». Surface Review and Letters 06, no 05 (octobre 1999) : 793–800. http://dx.doi.org/10.1142/s0218625x99000810.

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Surface reconstructions often result in novel growth morphologies, and are therefore of potential technological interest. The Au(111) surface will reconstruct into the [Formula: see text] "herringbone" structure. Low coverages (up to 0.3 monolayers) have been studied with scanning tunneling microscopy (STM) at room temperature, to determine the impact of the reconstruction on diffusion and thin film growth. The same system has been studied using embedded-atom model molecular dynamics (EAM-MD). These simulations, in addition to providing morphological information, permit qualitative comparison of diffusion phenomena. Experimental results indicate that initial sites for Pb adsorption are located at the herringbone kinks. For higher coverages, Pb prefers hcp and fcc stacking regions, avoiding the herringbone ridges. The reconstruction is removed for some coverage between 0.05 and 0.2 monolayers. STM and EAM results will be compared.
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Lawes, Patrick, Mauro Boero, Rabei Barhoumi, Svetlana Klyatskaya, Mario Ruben et Jean-Pierre Bucher. « Hierarchical Self-Assembly and Conformation of Tb Double-Decker Molecular Magnets : Experiment and Molecular Dynamics ». Nanomaterials 13, no 15 (1 août 2023) : 2232. http://dx.doi.org/10.3390/nano13152232.

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Nanostructures, fabricated by locating molecular building blocks in well-defined positions, for example, on a lattice, are ideal platforms for studying atomic-scale quantum effects. In this context, STM data obtained from self-assembled Bis(phthalocyaninato) Terbium (III) (TbPc2) single-molecule magnets on various substrates have raised questions about the conformation of the TbPc2 molecules within the lattice. In order to address this issue, molecular dynamics simulations were carried out on a 2D assembly of TbPc2 molecules. The calculations are in excellent agreement with the experiment, and thus improve our understanding of the self-assembly process. In particular, the calculated electron density of the molecular assembly compares well with STM contrast of self-assembled TbPc2 on Au(111), simultaneously providing the conformation of the two Pc ligands of the individual double-decker molecule. This approach proves valuable in the identification of the STM contrast of LnPc2 layers and could be used in similar cases where it is difficult to interpret the STM images of an assembly of molecular complexes.
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Bodek, Lukasz, Mads Engelund, Aleksandra Cebrat et Bartosz Such. « Adsorption behavior of tin phthalocyanine onto the (110) face of rutile TiO2 ». Beilstein Journal of Nanotechnology 11 (26 mai 2020) : 821–28. http://dx.doi.org/10.3762/bjnano.11.67.

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The adsorption behavior of tin phthalocyanine (SnPc) molecules on rutile TiO2(110) was studied by scanning tunneling microscopy (STM). Low-temperature STM measurements of single molecules reveal the coexistence of two conformations of molecules on the TiO2 surface. Density functional theory-based simulations (DFT) indicate that the difference originates from the position of the tin atom protruding from the molecule plane. The irreversible switching of Sn-up molecules into the Sn-down conformation was observed either after sample annealing at 200 °C or as a result of tip-induced manipulation. Room-temperature measurements conducted for a coverage of close to a monolayer showed no tendency for molecular arrangement.
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Hou, J. G., et Kedong Wang. « Study of single molecules and their assemblies by scanning tunneling microscopy ». Pure and Applied Chemistry 78, no 5 (1 janvier 2006) : 905–33. http://dx.doi.org/10.1351/pac200678050905.

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The recent rapid advances in nanotechnology, especially those based on molecules, are due in large part to our newly acquired abilities to measure and manipulate individual molecules and their assemblies. Among all the approaches for the study of single molecules, scanning tunneling microscopy (STM) is unique and powerful owing to its ability to accurately probe and control single molecules. High-resolution spatial imaging combined with scanning tunneling spectroscopy (STS) helps scientists investigate and resolve many chemical and physical problems at the molecular level. In this paper, we review our recent studies of single molecules and their assemblies by combining STM experiments and theoretical simulations based on the density functional theory (DFT).
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Baud, Stéphanie, Xavier Bouju, Christophe Ramseyer et Hao Tang. « Atomic diffusion inside a STM junction : simulations by kinetic Monte Carlo coupled to tunneling current calculations ». Surface Science 523, no 3 (janvier 2003) : 267–78. http://dx.doi.org/10.1016/s0039-6028(02)02439-1.

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Matsushige, Kazumi. « Structural Evaluation and Molecular Control of Vacuum-Evaporated Organic Thin Films ». MRS Bulletin 20, no 6 (juin 1995) : 26–31. http://dx.doi.org/10.1557/s0883769400036940.

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Recently, organic molecules and their complexes with inorganic or metallic materials have drawn many researchers' interest as candidate materials for nanoscale electronic devices of the next generation, especially since Carter's proposal on molecular electronic devices (MEDs) with the functions of gating, switching, memory, etc. in one molecule. However, in order to build such nanoscopic organic electronic devices to replace conventional silicon-based inorganic devices, one must determine how to produce such nanoscale devices and to recognize the electronic states of a single molecule.The scanning tunneling microscope (STM) developed by G. Binning and H. Rohrer made it possible to visualize atoms and molecules in real space under various atmospheres. In addition, STMs can be used as nanoscopic tools for manipulation of individual atoms and molecules, thus realizing MEDs and nanotechnology.In this article, we present our recent achievements concerning the STM as well as in situ x-ray diffraction studies on the molecular structure of ultrathin films prepared by vacuum evaporation. STM observations with atomic resolution reveal the mechanism of nuclei formation and the crystal-growth process in organic molecules. Computer simulations based on STM images of polar organic molecules with electronic dipoles have elucidated the role of electronic interaction for their aggregation structures.Also, nanometer-sized molecular memory can be created by applying an electronic pulse to the evaporated organic films through the STM tip. Furthermore, we discuss the principle of a newly developed in situ total reflection x-ray diffraction (TRXD) apparatus and its application to the evaluation of crystal structure and molecular orientation in organic thin films during the evaporation process, particularly in regard to the role of the substrate, that is, epitaxial growth on organic molecular crystals.
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Tasif, Tahsinul Haque, et Tarek A. Elgohary. « An Adaptive Analytic Continuation Method for Computing the Perturbed Two-Body Problem State Transition Matrix ». Journal of the Astronautical Sciences 67, no 4 (16 novembre 2020) : 1412–44. http://dx.doi.org/10.1007/s40295-020-00238-9.

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AbstractIn this work, the Taylor series based technique, Analytic Continuation is implemented to develop a method for the computation of the gravity and drag perturbed State Transition Matrix (STM) incorporating adaptive time steps and expansion order. Analytic Continuation has been developed for the two-body problem based on two scalar variables f and gp and their higher order time derivatives using Leibniz rule. The method has been proven to be very precise and efficient in trajectory propagation. The method is expanded to include the computation of the STM for the perturbed two-body problem. Leibniz product rule is used to compute the partials for the recursive formulas and an arbitrary order Taylor series is used to compute the STM. Four types of orbits, LEO, MEO, GTO and HEO, are presented and the simulations are run for 10 orbit periods. The accuracy of the STM is evaluated via RMS error for the unperturbed cases, symplectic check for the gravity perturbed cases and error propagation for the gravity and drag perturbed orbits. The results are compared against analytical and high order numerical solvers (ODE45, ODE113 and ODE87) in terms of accuracy. The results show that the method maintains double-precision accuracy for all test cases and 1-2 orders of magnitude improvement in linear prediction results compared to ODE87. The present approach is simple, adaptive and can readily be expanded to compute the full spherical harmonics gravity perturbations as well as the higher order state transition tensors.
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35

Czekala, Piotr T., Chiara Panosetti, Haiping Lin et Werner A. Hofer. « van der Waals corrected DFT study of high coverage benzene adsorptions on Si(100) surface and STM simulations ». Surface Science 621 (mars 2014) : 152–61. http://dx.doi.org/10.1016/j.susc.2013.10.017.

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36

Shimomura, M., T. Abukawa, M. Higa, M. Nakamura, S. M. Shivaprasad, H. W. Yeom, S. Suzuki, S. Sato, J. Tani et S. Kono. « The Overlayer Structure on the Si(001)-(2×3)-Ag Surface Determined by X-ray Photoelectron Diffraction ». Surface Review and Letters 05, no 05 (octobre 1998) : 953–58. http://dx.doi.org/10.1142/s0218625x98001286.

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X-ray photoelectron diffraction (XPD) patterns of Ag 3d electrons from a single domain Si(001)-(2×3)-Ag surface were examined. Single scattering cluster and multiple scattering cluster simulations of the Ag 3d XPD patterns indicate an overlayer that contains four Ag atoms aligned almost linearly along the threefold direction in the unit cell on the Si(001) surface. The four-Ag-atom arrangement is discussed in the light of other information obtained by STM, LEEM and photoemission studies, finding it very feasible.
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Xu, Tingting, Xiubin Yang, Zongqiang Fu, Mo Wu et Suining Gao. « A Staring Tracking Measurement Method of Resident Space Objects Based on the Star Tacker ». Photonics 10, no 3 (9 mars 2023) : 288. http://dx.doi.org/10.3390/photonics10030288.

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Measuring resident space objects (RSOs) by star trackers has become a research hotspot in space situational awareness. However, the arc length measured by star trackers is too short to complete the high-precision orbit determination of the RSO. In this paper, a staring–tracking measurement (STM) method is proposed to obtain a sufficiently long arc. Firstly, the three-axis attitude calculation model of the satellite is established for tracking RSOs during the staring process. Secondly, an observation method of the RSO location is proposed based on the principle of the angular distance invariance and the imaging mapping function of the star tracker. Finally, the numerical simulations and the ground experiment were conducted to verify the proposed algorithm. Simulation results show that the acquisition time of the measurable arcs is longer than 6 min, and the accuracy of the declination and the ascension can meet the standard for RSO orbit determination. The physical experiment shows that the acquisition time is consistent with that in the simulation. Our work provides a new idea for the realization of high-precision space-based optical measurement.
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TAMURA, Sanae, et Nobuyuki KOURA. « An In situ Study of Zinc Electrodeposition in a Nano-scale by Using Electrochemical STM Observations and Computer Simulations ». Denki Kagaku oyobi Kogyo Butsuri Kagaku 62, no 6 (5 juin 1994) : 483–88. http://dx.doi.org/10.5796/electrochemistry.62.483.

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Herman, Aleksander. « Toward Mechanosynthesis of Diamondoid Structures : VIII. Quantum-Chemical Molecular Dynamics Simulations of Hexagonal Silicon-IV Structure Synthesis with STM ». Journal of Computational and Theoretical Nanoscience 8, no 10 (1 octobre 2011) : 1982–85. http://dx.doi.org/10.1166/jctn.2011.1913.

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Diniz, Ginetom S., Edson Vernek et George B. Martins. « Band Polarization Effect on the Kondo State in a Zigzag Silicene Nanoribbon ». Nanomaterials 12, no 9 (27 avril 2022) : 1480. http://dx.doi.org/10.3390/nano12091480.

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Using the Numerical Renormalization Group method, we study the properties of a quantum impurity coupled to a zigzag silicene nanoribbon (ZSNR) that is subjected to the action of a magnetic field applied in a generic direction. We propose a simulation of what a scanning tunneling microscope will see when investigating the Kondo peak of a magnetic impurity coupled to the metallic edge of this topologically non-trivial nanoribbon. This system is subjected to an external magnetic field that polarizes the host much more strongly than the impurity. Thus, we are indirectly analyzing the ZSNR polarization through the STM analysis of the fate of the Kondo state subjected to the influence of the polarized conduction electron band. Our numerical simulations demonstrate that the spin-orbit-coupling-generated band polarization anisotropy is strong enough to have a qualitative effect on the Kondo peak for magnetic fields applied along different directions, suggesting that this contrast could be experimentally detected.
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PUTUNGAN, DARWIN B., HENRY J. RAMOS, FENG-CHUAN CHUANG et MARVIN A. ALBAO. « MODELING OF CO-DEPOSITION OF INDIUM AND TIN ON SILICON(100) : A KINETIC MONTE CARLO STUDY ». International Journal of Modern Physics B 25, no 14 (10 juin 2011) : 1889–98. http://dx.doi.org/10.1142/s0217979211100941.

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A growth model for co-deposition of Sn and In on Si (100) at room-temperature was simulated using Kinetic Monte Carlo methods to shed light on the chemical selectivity and lack of dimer ordering seen in [Jure et al., Appl. Surf. Sci.162, 638 (2000)], a Scanning Tunneling Microscopy (STM) study. In this work, the experimental observation that the number of mixed In – Sn dimers is unaffected even when the relative flux rates are adjusted to favor In over Sn (by 100:1) — a manifestation of some sort of chemical selectivity — was investigated. Our simulations reveal that this phenomenon is ultimately related to the fact that the number of Sn -terminated chains is largely unaffected by the relative flux rate. Finally, we found that the attraction between metal dimers (whether of the same or different species) within a Si dimer row has only negligible effect on the apparent lack of dimer ordering seen in the STM study. Instead, dimer ordering is controlled by the detachment barriers in dimer-terminated islands.
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Chetchotisak, Panatchai, Jaruek Teerawong, Danaipong Chetchotsak et Sukit Yindeesuk. « Efficiency Factors for Reinforced Concrete Deep Beams : Part 2 - Code Calibration ». Advanced Materials Research 931-932 (mai 2014) : 514–19. http://dx.doi.org/10.4028/www.scientific.net/amr.931-932.514.

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This paper presents the limit state shear design formulas for both normal and high-strength reinforced concrete deep beams using strut-and-tie model (STM). The proposed equations are based on the STMs with six state-of-the-art efficiency factors. These STMs were improved by correcting the bias and quantifying the scatter using a Bayesian parameter estimation method. The statistical parameters of material properties, dimensions, and the accuracy of design equations are considered to develop the resistance models obtained by Monte Carlo simulations. The reliability analysis is performed to determine the strength reduction factors. The calculated values of strength reduction factors are proposed for each of the considered efficiency factors.
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Malarczyk, Mateusz, Mateusz Zychlewicz, Radoslaw Stanislawski et Marcin Kaminski. « Low-Cost Implementation of an Adaptive Neural Network Controller for a Drive with an Elastic Shaft ». Signals 4, no 1 (9 janvier 2023) : 56–72. http://dx.doi.org/10.3390/signals4010003.

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This paper deals with the implementation of an adaptive speed controller applied for two electrical machines coupled by a long shaft. The two main parts of the study are the synthesis of the neural adaptive controller and hardware implementation using a low-cost system based on an STM Discovery board. The framework between the control system, the power converters, and the motors is established with an ARM device. A radial basis function neural network (RBFNN) is used as an adaptive speed controller. The net coefficients are updated (online mode) to ensure high dynamics of the system and correct work under disturbance. The results contain transients achieved in simulations and experimental tests.
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Herman, A. « Toward mechanosynthesis of diamondoid structures : II. Quantum-chemical molecular dynamics simulations of mechanosynthesis on an hydrogenated Si(111) surface with STM ». Modelling and Simulation in Materials Science and Engineering 7, no 1 (1 janvier 1999) : 43–58. http://dx.doi.org/10.1088/0965-0393/7/1/004.

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Kocán, Pavel, Pavel Sobotı́k, Ivan Ošt'ádal et Miroslav Kotrla. « Self-organized growth of Ag islands on Si(111)-(7×7)-optimization of an STM experiment by means of KMC simulations ». Surface Science 566-568 (septembre 2004) : 216–20. http://dx.doi.org/10.1016/j.susc.2004.06.133.

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Kong, De-Sheng, Shi-Ling Yuan, Yu-Xi Sun et Zhang-Yu Yu. « Self-assembled monolayer of o-aminothiophenol on Fe(110) surface : a combined study by electrochemistry, in situ STM, and molecular simulations ». Surface Science 573, no 2 (décembre 2004) : 272–83. http://dx.doi.org/10.1016/j.susc.2004.09.042.

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Nieckarz, Karolina, et Damian Nieckarz. « Monte Carlo Simulations of the Metal-Directed Self-Assembly of Y-Shaped Positional Isomers ». Crystals 12, no 4 (1 avril 2022) : 492. http://dx.doi.org/10.3390/cryst12040492.

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The rational fabrication of low-dimensional materials with a well-defined topology and functions is an incredibly important aspect of nanotechnology. In particular, the on-surface synthesis (OSS) methods based on the bottom-up approach enable a facile construction of sophisticated molecular architectures unattainable by traditional methods of wet chemistry. Among such supramolecular constructs, especially interesting are the surface-supported metal–organic networks (SMONs), composed of low-coordinated metal atoms and π-aromatic bridging linkers. In this work, the lattice Monte Carlo (MC) simulation technique was used to extract the chemical information encoded in a family of Y-shaped positional isomers co-adsorbed with trivalent metal atoms on a flat metallic surface with (111) geometry. Depending on the intramolecular distribution of active centers (within the simulated molecular bricks, we observed a metal-directed self-assembly of two-dimensional (2D) openwork patterns, aperiodic mosaics, and metal–organic ladders. The obtained theoretical findings could be especially relevant for the scanning tunneling microscopy (STM) experimentalists interested in a surface-assisted construction of complex nanomaterials stabilized by directional coordination bonds.
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Quezada-López, Eberth A., Zhehao Ge, Takashi Taniguchi, Kenji Watanabe, Frédéric Joucken et Jairo Velasco. « Comprehensive Electrostatic Modeling of Exposed Quantum Dots in Graphene/Hexagonal Boron Nitride Heterostructures ». Nanomaterials 10, no 6 (12 juin 2020) : 1154. http://dx.doi.org/10.3390/nano10061154.

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Recent experimental advancements have enabled the creation of tunable localized electrostatic potentials in graphene/hexagonal boron nitride (hBN) heterostructures without concealing the graphene surface. These potentials corral graphene electrons yielding systems akin to electrostatically defined quantum dots (QDs). The spectroscopic characterization of these exposed QDs with the scanning tunneling microscope (STM) revealed intriguing resonances that are consistent with a tunneling probability of 100% across the QD walls. This effect, known as Klein tunneling, is emblematic of relativistic particles, underscoring the uniqueness of these graphene QDs. Despite the advancements with electrostatically defined graphene QDs, a complete understanding of their spectroscopic features still remains elusive. In this study, we address this lapse in knowledge by comprehensively considering the electrostatic environment of exposed graphene QDs. We then implement these considerations into tight binding calculations to enable simulations of the graphene QD local density of states. We find that the inclusion of the STM tip’s electrostatics in conjunction with that of the underlying hBN charges reproduces all of the experimentally resolved spectroscopic features. Our work provides an effective approach for modeling the electrostatics of exposed graphene QDs. The methods discussed here can be applied to other electrostatically defined QD systems that are also exposed.
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Mutombo, P., A. M. Kiss, A. Berkó et V. Cháb. « Atomic geometry and STM simulations of a TiO2(1 1 0) surface upon formation of an oxygen vacancy and a hydroxyl group ». Modelling and Simulation in Materials Science and Engineering 16, no 2 (12 février 2008) : 025007. http://dx.doi.org/10.1088/0965-0393/16/2/025007.

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Erdélyi, Z., Christophe Girardeaux, Dezső L. Beke, Jean Bernardini, Alain Portavoce, G. L. Katona, Z. Balogh et Andree Rolland. « Thin Film Dissolution into Semi-Infinite Substrates : Surprising Interface Kinetics and Dissolution Modes ». Defect and Diffusion Forum 289-292 (avril 2009) : 573–85. http://dx.doi.org/10.4028/www.scientific.net/ddf.289-292.573.

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Depending on the thermodynamic, structural and diffusion properties of the system, a thin deposit dissolves into a substrate by different mechanisms. In this communication these different behaviours, investigated by surface analytical techniques (AES, XPS, STM, UPS, etc) [ - ], are reviewed. The experiments were also supported by computer simulations. The obtained results are compared and it is summarized how different parameters influence the dissolution of a thin film in a substrate. Furthermore, it is show that i) the volume dissolution kinetics is different on the atomic-/nano-scale than on the microscopic scale due to the diffusion asymmetry ii) the volume and GB diffusion in one measurement can be separated and iii) pure (C-kinetic) GB diffusivities can be determined from thin film kinetics measurements performed under adequate conditions.
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