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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Thermal Conductivity of Individual Single-Wall Carbon Nanotubes
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Nanomechanical and nanotribological properties of carbon-based thin films: A review
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Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
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Diamond machining of silicon: A review of advances in molecular dynamics simulation
TL;DR: Molecular dynamics simulations have been used to understand the occurrence of brittle-ductile transition due to the high-pressure phase transformation (HPPT), which induces Herzfeld-Mott transition.
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A molecular dynamics simulation of heat conduction in finite length SWNTs
TL;DR: In this article, the Tersoff-Brenner bond order potential was used to simulate the heat conduction in finite length single-walled carbon nanotubes (SWNTs).