Molecular dynamics study of a low energy carbon ion moving in a single-wall carbon nanotube

摘要

The interaction between an energetic ion and an atom of the carbon nanotube is approximated as that between a carbon atom and an sp~2 carbon atom of a graphene sheet and computed using density functional theory utilizing a local density functional. Using the calculated force, molecular dynamics simulation of a low energy carbon ion moving in a single-wall carbon nanotube is conducted. Compared with the simulation using the ZBL potential, the result shows that the motion of the ion is quite different and the range is much shorter. The attractive part of the interatomic interaction is found to play an important role in the channelling of low energy ions in an SWCNT.