The effect of PBC on the simulation of nanotubes


Erkoc S.

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, vol.11, no.3, pp.547-551, 2000 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 11 Issue: 3
  • Publication Date: 2000
  • Doi Number: 10.1142/s0129183100000456
  • Journal Name: INTERNATIONAL JOURNAL OF MODERN PHYSICS C
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.547-551

Abstract

The effect of the periodic boundary condition (PBC) on the structure and energetics of nanotubes has been investigated by performing molecular-dynamics computer simulation. Calculations have been realized by using an empirical many-body potential energy function for carbon. A single-wall carbon nanotube has been considered in the simulations. It has been found that the periodic boundary condition has no effect at low temperature (1 K), however, it plays an important role even at intermediate temperature (300 K).