Thermal disintegration of carbon fullerenes

Abstract

The process of thermal disintegration of carbon fullerenes is simulated by molecular dynamics using a tight-binding-force model. The most commonly observed fragments after the disintegration of carbon fullerenes are dimers, rings, and multiple rings. The fragmentation temperatures are obtained for fullerenes ranging from ${\mathrm{C}}_{20}$ to ${\mathrm{C}}_{90}$. The fragmentation temperature increases almost linearly with the cluster size for small cages (n\ensuremath{\le}58), but becomes almost constant for larger fullerenes (n=60 and n\ensuremath{\ge}70). The effets of electronic entropy on the fragmentation temperature of fullerene are also discussed.