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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PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs
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Elasticity of ideal single-walled carbon nanotubes via symmetry-adapted tight-binding objective modeling
Dong-Bo Zhang,Traian Dumitrica +1 more
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Journal ArticleDOI
Characterizing the Interaction of Pt and PtRu Clusters with Boron-Doped, Nitrogen-Doped, and Activated Carbon : Density Functional Theory Calculations and Parameterization
TL;DR: In this article, the stability of metal clusters is further probed with substitutional nitrogen defects and surface functional groups using ab initio molecular dynamics (AIMD) simulations, and the dynamics of Pt and Ru atoms on pure and boron-doped carbon are studied as a function of temperature.
Journal ArticleDOI
A reactive force field for lithium–aluminum silicates with applications to eucryptite phases
TL;DR: In this article, a reactive force field (ReaxFF) for lithium-aluminum silicates using density functional theory (DFT) calculations of structural properties of a number of bulk phase oxides, silicates and aluminates is presented.