Journal ArticleDOI
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
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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Carbon nanotube structures: molecular dynamics simulation at realistic limit
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Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots
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Formation of Fullerene Molecules from Carbon Nanotubes: A Quantum Chemical Molecular Dynamics Study
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Simulation and experiments on friction and wear of diamond: a material for MEMS and NEMS application
TL;DR: In this paper, the atomic friction of the diamond-(100) surface using an extended bond-order-dependent potential for hydrocarbon systems was studied, and an easy-to-use software to evaluate the atomic-level friction coefficient for an arbitrary system, and interfaced it into a third-party graphical software.
Journal ArticleDOI
Elastic constants of silicon materials calculated as a function of temperature using a parametrization of the second-generation reactive empirical bond-order potential
TL;DR: In this article, the second-generation reactive empirical bond-order (REBO) formalism has been used to model many atom systems that contain C, Si, and H, where bond breaking and bond making are important.