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
Journal ArticleDOI
Mechanical properties and structures of bulk nanomaterials based on carbon nanopolymorphs
TL;DR: In this paper, the effect of hydrostatic pressure on the mechanical properties and structures of bulk nanomaterials via molecular dynamics simulations was studied and it was found that these three materials show a distinct relation between the pressure and volume strain, and their resistance to graphitization depends on the structure of their constituent components.
Journal ArticleDOI
Frequency and polarization dependence of thermal coupling between carbon nanotubes and SiO2
Zhun-Yong Ong,Eric Pop +1 more
TL;DR: In this paper, heat dissipation from a (10,10) carbon nanotube (CNT) to a SiO2 substrate using equilibrium and nonequilibrium classical molecular dynamics was studied.
Journal ArticleDOI
Thermal physics in carbon nanotube growth kinetics
TL;DR: Numerical simulations performed together with analytical estimates reveal various temperature regimes occurring during single wall carbon nanotubes growth and the decreasing SWNT temperature may lead to solidification of the catalytic metal nanoparticle terminating SWNT growth or triggering nucleation of a new carbon layer and growth of multiwall carbon Nanotubes.
Journal ArticleDOI
A Bucky shuttle three-terminal switching device: classical molecular dynamics study
Jeong Won Kang,Ho Jung Hwang +1 more
TL;DR: In this article, a fullerene shuttle memory device and a three-terminal transistor were investigated for the K + @C 60 endo-fullerene Shuttle under external force fields.
Journal ArticleDOI
Computer simulation of buckling behavior of double-walled carbon nanotubes with abnormal interlayer distances
Zhang Hua,Lei Wang,J.B. Wang +2 more
TL;DR: In this paper, double-walled carbon nanotubes (DWCNTs) composed of different internal and external CNTs are presented and simulated by the molecular dynamics (MD) method.