Journal ArticleDOI
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
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TLDR
An empirical many-body potential-energy expression is developed for hydrocarbons that can model intramolecular chemical bonding in a variety of small hydrocarbon molecules as well as graphite and diamond lattices based on Tersoff's covalent-bonding formalism with additional terms that correct for an inherent overbinding of radicals.Abstract:
An empirical many-body potential-energy expression is developed for hydrocarbons that can model intramolecular chemical bonding in a variety of small hydrocarbon molecules as well as graphite and diamond lattices. The potential function is based on Tersoff's covalent-bonding formalism with additional terms that correct for an inherent overbinding of radicals and that include nonlocal effects. Atomization energies for a wide range of hydrocarbon molecules predicted by the potential compare well to experimental values. The potential correctly predicts that the \ensuremath{\pi}-bonded chain reconstruction is the most stable reconstruction on the diamond {111} surface, and that hydrogen adsorption on a bulk-terminated surface is more stable than the reconstruction. Predicted energetics for the dimer reconstructed diamond {100} surface as well as hydrogen abstraction and chemisorption of small molecules on the diamond {111} surface are also given. The potential function is short ranged and quickly evaluated so it should be very useful for large-scale molecular-dynamics simulations of reacting hydrocarbon molecules.read more
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Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts
Kimberly Chenoweth,Adri C. T. van Duin,Petter Persson,Mu Jeng Cheng,Jonas Oxgaard,William A. Goddard +5 more
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Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
TL;DR: In this article, the authors provide an overview of the ReaxFF reactive force field method and discuss each calculation performed to determine the energy of a system at each iteration step, including the concept of bond order and how it is used to determine bonding, angle, and torsion energies.
Journal ArticleDOI
A kinetic Monte Carlo method for the atomic-scale simulation of chemical vapor deposition: Application to diamond
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Thermal boundary resistance between single-walled carbon nanotubes and surrounding matrices
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