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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Journal ArticleDOI
Surface energy, stress and structure of well-relaxed amorphous silicon: A combination approach of ab initio and classical molecular dynamics
TL;DR: In this paper, a combined method of a classical molecular dynamics calculation with the Tersoff potential and an ab initio calculation based on density functional theory has been performed, which can provide quantitative evaluation of the surface energy and surface stress of well-relaxed amorphous silicon in addition to its structure.
Journal ArticleDOI
Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations
M. Malshe,R. Narulkar,Lionel M. Raff,Martin T. Hagan,Satish T. S. Bukkapatnam,Paras M. Agrawal,Ranga Komanduri +6 more
TL;DR: A general method for the development of potential-energy hypersurfaces that combines a many-body expansion to represent the potential- energy surface with two-layer neural networks (NN) for each M-body term in the summations is presented.
Journal ArticleDOI
Comparison of C60 encapsulations into carbon and boron nitride nanotubes
Jeong Won Kang,Ho Jung Hwang +1 more
TL;DR: In this paper, the authors show that the features of C60 encapsulation into boron nitride nanotubes (BNNTs) are similar to those of CNTs, whereas the encapsulating and internal dynamics of the C60@BNNT are different from those of a CNT.
Journal ArticleDOI
A molecular dynamics study on the formation of metallofullerene
TL;DR: In this paper, the growth process of metallofullerene was studied by the use of the molecular dynamics method, based on density functional theory (DFT) calculations of various forms of small clusters.
Journal ArticleDOI
Interactions and structure of ionic liquids on graphene and carbon nanotubes surfaces
Alfonso S. Pensado,Alfonso S. Pensado,Friedrich Malberg,M. F. Costa Gomes,Agilio A. H. Padua,Josefa Fernández,Barbara Kirchner +6 more
TL;DR: In this paper, a force field for ionic liquids interacting with a graphene surface was proposed, at a series of distances and orientations, using the BLYP-D functional.