Structural Evolution of Single-Walled Carbon Nanotubes: Molecular Dynamics Simulation

Abstract

We investigate the structural evolution of the single-walled carbon nanotubes (SWNTs) by molecular dynamics (MD) simulation using the Gao-Weber potential. The structural evolution of SWNTs is analyzed through the total energy per atom, the radial distribution function, coordination number, bond angle and the distribution of ring statistics. The results show that the melting temperature of SWNTs occurs at around Tm=5620 K. This value is in good agreement with the result of Zhang and co-workers. The visualization indicates that the initially perfect SWNTs is broken resulting in the ring of various.