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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Interlayer Potential for Homogeneous Graphene and Hexagonal Boron Nitride Systems: Reparametrization for Many-Body Dispersion Effects
TL;DR: In this paper, a new parametrization of the anisotropic interlayer potential for hexagonal boron nitride (h-BN ILP) is presented, which yields good agreement with the reference calculations to within ∼1 and ∼0.5 meV/atom for binding and sliding energies, respectively.
Journal ArticleDOI
Predicted structure and electronic properties of individual carbon nanocones and nanostructures assembled from nanocones
TL;DR: In this article, the authors show that carbon nanocones can exhibit conventional cone shapes or can form concentric wave-like metastable structures, depending on the nanocone radius.
Journal ArticleDOI
Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species
TL;DR: In this article, molecular dynamics simulations using the Brenner potential for hydrocarbons have been used to simulate the formation of diamond-like carbon (DLC) films grown from low-energy hydrocarbon radicals (<2 eV).
Journal ArticleDOI
Effective mechanical properties of multilayer nano-heterostructures.
TL;DR: Efficient closed-form expressions for the equivalent elastic properties of multi-layer hexagonal nano-hetrostructures are developed, which will enable efficient characterization of mechanical properties in developing a wide range of application-specific nano-heterostructures.
Journal ArticleDOI
A molecular dynamics study of the effect of a substrate on catalytic metal clusters in nucleation process of single-walled carbon nanotubes
Yasushi Shibuta,Shigeo Maruyama +1 more
TL;DR: In this paper, the effect of the substrate on catalytic metal clusters in nucleation process of single-walled carbon nanotubes was studied by classical molecular dynamics (MD) simulation.