Dynamical simulations of carbon nanotube bending

摘要

In this paper we present the results of a dynamical nanotube bending study. Carbon nanotube structures under constant rate bending have been studied using classical molecular dynamics simulations method, with the inter-atomic forces described by Brenner's empirical model potential. We show that the tube diameter and the prevalent temperature play an important role in the outcome. Some of the results have been assessed by letting the most deformed part of the nanotube further relax by using a dynamical tight binding method. Significant difference was found between the empirical and the tight binding models in predicting the structure.