Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 1¯ 0) using charge optimized many body potentials

2014 ◽  
Vol 52 ◽  
pp. 84-87 ◽  
Author(s):  
Tao Liang ◽  
Yu-Ting Cheng ◽  
Xiaowa Nie ◽  
Wenjia Luo ◽  
Aravind Asthagiri ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Co2 Reduction ◽  
Many Body ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Low-Energy Ion/Surface Interactions During Vapor Phase Crystal Growth: 10 eV Si Incident on Si(001)2×1

1989 ◽  
Vol 157 ◽  
Author(s):  
M. Kitabatake ◽  
P. Fons ◽  
J. E. Greene
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Unit Cell ◽  
Many Body ◽  
Energy Redistribution ◽  
Surface Unit ◽  
Phase Crystal ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Surface Unit Cell

ABSTRACTMolecular dynamics simulations, utilizing the Tersoff many-body potential, were used to investigate the effects of 10 eV Si atom bombardment of a (001)2×1 terminated Si lattice. The irradiation events were initiated at an array of points in the primitive surface unit cell. Each event was followed to determine kinetic energy redistribution in the lattice as a function of time, projectile and lattice atom trajectories, and the nature, number, and depth of residual defects. Dimer breaking, epitaxial growth, position exchange, and the formation of residual hexagonal and split interstitials were observed. There were no residual vacancies. Impact points leading to each of the above results clustered in distinctly different regions of the surface unit cell. Bulk interstitials were annealed out over time scales corresponding to monolayer deposition during Si MBE.

Molecular-Dynamics Simulations of Collisions of Buckminsterfullerene with Diamond Surfaces

1990 ◽  
Vol 206 ◽  
Author(s):  
R.C. Mowrey ◽  
D.W. Brenner ◽  
B.I. Dunlap ◽  
J.W. Mintmire ◽  
C.T. White
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Center Of Mass ◽  
Potential Energy Function ◽  
Diamond Surface ◽  
Many Body ◽  
Diamond Surfaces ◽  
Gas Phase Dissociation ◽  
Dynamics Simulations ◽  
Body Potential

ABSTRACTWe have performed molecular dynamics simulations using a recently developed empirical many-body potential energy function to study the collision of the C60 isomer buckmin-sterfullerene with a hydrogen-terminated diamond surface. The simulations indicate that the cluster can react with the surface and has a larger probability of gaining atoms from the surface than of losing atoms to the surface. We have investigated the dependence of the reaction probability on the initial center-of-mass translational velocity of the cluster. The structures and energy distributions of the product clusters have been determined. Both inelastically and reactively scattered clusters have large amounts of internal energy which suggests that gas-phase dissociation is likely.

H Motion in Pd and Nb: A Molecular-Dynamics Study

1992 ◽  
Vol 291 ◽  
Author(s):  
Yinggang Li ◽  
Göran Wahnström
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Detailed Comparison ◽  
Scattering Data ◽  
Many Body ◽  
Different Temperatures ◽  
Quasielastic Neutron ◽  
Nonadiabatic Effects ◽  
Quasielastic Neutron Scattering ◽  
Dynamics Simulations

ABSTRACTBased on realistic many-body potentials molecular-dynamics simulations are carried out for PdH0.03 and NbH0.02. The H motion is investigated at two different temperatures, T = 300 and 600K, paying attention to the vibrational and diffusive motion. We find that the motion of H in Nb, a bcc metal, is more complicated than in Pd, a fee metal, and the differences are discussed. When detailed comparison is made with quasielastic neutron scattering data for H in Pd at 600K, we argue that in order to characterize the diffusion correctly, one has to include nonadiabatic effects.

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