Computer simulation of graphene ribbons and BN monolayer rolling into nanotubes

Abstract

The results of computer simulation of the rolling process of graphene ribbons and BN monolayer into the nanotubes are presented. It is shown that ribbons under rolling do not keep their forms and in the relaxation process straightened into a flat strip, but at higher curvature parameters they rolled into a nanotubes. Carbon nanotube is an energetically more stable formation than a sheet of graphene, however, the rolling process for the graphene strip into a tube requires overcoming the energy barrier. The calculations were performed using the software package Gaussian03 in the approximation of the density functional theory.