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Numerical Analysis of Producing CNTs from Graphite by Thermal Processes

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In this work, formation of single wall carbon nanotubes is investigated by molecular dynamics (MD) simulations. The utilized MD code uses Brenner potential with Nordlund's long range interaction correction. Simulations include annealing and quenching processes of the sample graphite consisting of 4 armchair edged graphene layers with 1920 atoms. Breaking and bonding of carbon atoms are observed by calculating sp2 and sp3 bonding ratios for various temperatures and quenching rates. Single wall nanotubes with some connecting corridors between them are observed at higher temperatures starting from 1600 K and discussed.
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Document Type: Research Article

Publication date: November 1, 2011

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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