Journal ArticleDOI
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
Reads0
Chats0
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
Citations
More filters
Book ChapterDOI
Energy landscapes: from clusters to biomolecules
Journal ArticleDOI
Physically informed artificial neural networks for atomistic modeling of materials.
TL;DR: An approach to improve the transferability of machine-learning potentials by including information on the physical nature of interatomic bonding, called the physically informed neural network (PINN) potential.
Journal ArticleDOI
Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field.
Alexey V. Akimov,Oleg V. Prezhdo +1 more
Journal ArticleDOI
Enhancement of Sputtering Yields Due to C60 versus Ga Bombardment of Ag{111} As Explored by Molecular Dynamics Simulations
Zbigniew Postawa,Bartlomiej Czerwinski,Marek Szewczyk,Edward J. Smiley,Nicholas Winograd,Barbara J. Garrison +5 more
TL;DR: The mechanism of enhanced desorption initiated by 15-keV C60 cluster ion bombardment of a Ag single crystal surface is examined using molecular dynamics computer simulations, and the approach is extendable to include the study of organic overlayers on metals, a situation of growing importance to the SIMS community.
Journal ArticleDOI
Energetics, structure, and long-range interaction of vacancy-type defects in carbon nanotubes: Atomistic simulations
TL;DR: In this article, the authors used atomistic simulations at various levels of theory to study the characteristics of large vacancies formed by up to six missing atoms in carbon nanotubes and showed that the formation of big holes on nanotube walls is energetically unfavorable as the vacancies tend to split into smaller defects due to the reconstruction of the carbon atomic network.