抄録
Deformation of multi-walled carbon nanotubes having 3〜4 walls under pressure has been investigated using atomistic modeling simulation. We perform molecular dynamics simulations using an empirical interatomic potential. We demonstrate that the radial corrugation, which is predicted for thicker (several tens-walled) nanotubes based on a continuum model, occurs in such few-walled nanotubes under hydrostatic pressure. The mechanism underlying the corrugation of few-walled nanotubes, however, is found to be much different from that for thick nanotubes; i.e., the sp^3 bonds between adjacent concentric walls and registry of atom arrangement take important roles in the formation and stabilization of corrugation modes in few-walled nanotubes.
