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Atomic Modeling of Carbon-Based Nanostructures as a Tool for Developing New Materials and Technologies

D.W. Brenner, O.A. Shenderova, D.A. Areshkin, J.D. Schall1, S.-J. V. Frankland2
Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695-7907
M/S 132C ICASE, NASA Langley Research Center, Hampton, VA 23669

Computer Modeling in Engineering & Sciences 2002, 3(5), 643-674. https://doi.org/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.

Keywords

Molecular dynamics, tight-binding, simulation, nanotube, nanorod, diamond, composites, hydrogen storage.

Cite This Article

Brenner, D., Shenderova, O., Areshkin, D., Schall, J., Frankland, S. V. (2002). Atomic Modeling of Carbon-Based Nanostructures as a Tool for Developing New Materials and Technologies. CMES-Computer Modeling in Engineering & Sciences, 3(5), 643–674.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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