The effect of PBC on the simulation of nanotubes


Erkoc S.

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, cilt.11, sa.3, ss.547-551, 2000 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 11 Konu: 3
  • Basım Tarihi: 2000
  • Doi Numarası: 10.1142/s0129183100000456
  • Dergi Adı: INTERNATIONAL JOURNAL OF MODERN PHYSICS C
  • Sayfa Sayıları: ss.547-551

Özet

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).