Growth Analysis of Single-Walled Carbon Nanotubes Based on Interatomic Potentials by Molecular Dynamics Simulation

摘要

Molecular dynamics simulation was performed to understand the growth mechanism of single-walled carbon nanotubes (SWNTs) by using the Brenner-Tersoff potential as the interaction among carbon atoms (C-C) and the Tersoff-type potential as the interaction between carbon and metal (C-M) and between metal and metal atoms (M-M). The potential functions for C-M and M-M bonds were established from the results of ab initio calculations. The growth of high-quality SWNTs was simulated at a suitable temperature and supply ratio of carbon atoms. The potential energy of carbon atoms was strongly dependent on the number of C-C and C-M bonds. The dependence explains the growth process, including cap formation, its lift-off, and the continuous SWNT growth.