Numerical Analysis of Producing CNTs from Graphite by Thermal Processes


Hundur Y., WARRIER M., SCHNEIDER R.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol.8, no.11, pp.2327-2330, 2011 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 8 Issue: 11
  • Publication Date: 2011
  • Doi Number: 10.1166/jctn.2011.1963
  • Journal Name: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.2327-2330

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 sp(2) and sp(3) 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.