Numerical analysis of producing CNTs from graphite by thermal processes

Y. Hundur*, M. Warrier, R. Schneider

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2327-2330
Number of pages4
JournalJournal of Computational and Theoretical Nanoscience
Volume8
Issue number11
DOIs
Publication statusPublished - Nov 2011

Keywords

  • Brenner potential
  • Carbon nanotubes
  • Graphite
  • Molecular dynamics
  • Storage device
  • Thermal process

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