Melting and premelting of carbon nanotubes

摘要

We report the results of molecular dynamics simulations of melting and premelting of single-walled carbon nanotubes (SWNTs). We found that the traditional critical Lindemann parameter for the melting of bulk crystals is not valid for SWNTs. Using the much smaller critical Lindemann parameter for the melting of nanoparticles as a criterion, we show that the melting temperature of perfect SWNTs is around 4800 K. We further show that Stone-Wales defects in a SWNT significantly reduce the melting temperature of atoms around the defects, resulting in the premelting of SWNTs at 2600 K.