Atomistic origin of radial corrugation in a few-walled carbon nanotubes: A molecular dynamics study

Abstract

We perform molecular dynamics simulations of a few-walled (with 3–4 walls) carbon nanotubes using empirical interatomic potential. We demonstrate that the radial corrugation occurs in such thin nanotubes under hydrostatic pressure, which is apparently similar to the corrugation in thicker (e.g., several tens-walled) nanotubes that had been predicted using continuum mechanics approximation. The mechanism underlying the corrugation of a few-walled nanotubes, however, is found to be much distinct from thick nanotubes; i.e., the sp3 bonds between adjacent concentric walls and registry of atom arrangement take important roles in the formation and stabilization of corrugation modes in a few-walled nanotubes.