Ab-initio molecular dynamics study of the stability and reactivity of C-60

Ab-initio molecular dynamics simulations with an all-electron mixed-basis approach at constant temperatures, including the Fermi distribution of electronic slates, were carried out to study the stability and reactivity of C-60 fullerene. The simulation reveals the following dynamic properties. The ideal C-60 with I-h symmetry and its C-2v. isomer become unstable at about 4500 K and 1500 K respectively. In a reaction simulation between C-60 (or its isomer) and C-2 at 1000 K under the condition of quasi-static addition, the reaction center and the final structures are identified.