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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Describing the Diverse Geometries of Gold from Nanoclusters to Bulk—A First-Principles-Based Hybrid Bond-Order Potential
Badri Narayanan,Alper Kinaci,Fatih Şen,Michael J. Davis,Stephen Gray,Maria K. Y. Chan,Subramanian K. R. S. Sankaranarayanan +6 more
TL;DR: In this paper, a hybrid bond-order potential (HyBOP) was proposed to account for short-range interactions via Tersoff-type BOP terms that accurately treated bond directionality and long-range dispersion effects by a scaled Lennard-Jones term whose contribution depends on the local atomic density.
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TL;DR: In this article, a parametric study was performed to explore under what circumstances SWNTs may exhibit auxetic (negative Poisson's ratio) response to an applied axial load.
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Molecular dynamics study on the bending rigidity of graphene nanoribbons
Jeong Won Kang,Sangkil Lee +1 more
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