Journal ArticleDOI
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
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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Size effect in the tensile fracture of single-walled carbon nanotubes with defects
TL;DR: In this paper, the fracture strength of single-walled carbon nanotubes (SWNT) containing different concentrations of randomly distributed point defects is analyzed using Weibull statistics, and the dependence of the statistical distribution of fracture strengths on defect concentration is established.
Journal ArticleDOI
Mechanical properties of fully hydrogenated graphene sheets
TL;DR: In this article, the mechanical properties of the chair-like conformer of graphane are investigated using density functional theory (DFT) scheme within the framework of the generalized gradient approximation (GGA) and the well-known Perdew-Burke-Ernzerhof (PBE) exchange correlation.
Journal ArticleDOI
Multiscale Design of Graphyne-Based Materials for High-Performance Separation Membranes.
Jingjie Yeo,Jingjie Yeo,Jingjie Yeo,Gang Seob Jung,Francisco J. Martin-Martinez,Jennifer Beem,Zhao Qin,Markus J. Buehler +7 more
TL;DR: The state of the art in modeling α-, β-, γ-, δ-, and 6,6,12-graphyne nanosheets for synthesizing graph-2-yne materials and 3D architectures thereof is discussed and a broad overview of computational characterizations of graph-n-yne's electrical, chemical, and thermal properties is provided.
Journal ArticleDOI
Curvature effect on surface diffusion: The nanotube
Da-Jun Shu,Xingao Gong +1 more
TL;DR: In this article, the diffusion of an adatom over curved surfaces of C nanotubes is studied by calculating the potential energy surface and performing molecular dynamics simulation, and the average curvature of the surface is found to have an important influence on the diffusion.
Journal ArticleDOI
Simulations of carbon sputtering in amorphous hydrogenated samples
TL;DR: In this paper, molecular dynamics simulations of D/T impacts on amorphous carbon layer as a function of ion energy and orientation, using the AIREBO potential, were presented.