D.W. Brenner, O.A. Shenderova, D.A. Areshkin, J.D. Schall1, S.-J. V. Frankland2
CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.5, pp. 643-674, 2002, DOI:10.3970/cmes.2002.003.643
Abstract The derivation of a bond-order potential energy function and a self-consistent tight-binding scheme is presented, followed by a survey of the application of these methods to calculating properties of carbon nanostructures. The modeling studies discussed include properties of functionalized and kinked carbon nanotubes, Raman shifts for hydrogen stored in nanotubes, nanotubes in a composite, properties of nanotubes in applied potential (electrical) fields, and structures and properties of nanocones, nanodiamond clusters and rods, and hybrid diamond-nanotube structures. More >
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