Ab-initio molecular dynamics study of the stability and reactivity of C60

Ab-initio molecular dynamics simulations with an all-electron mixed-basis approach at constant temperatures, including the Fermi distribution of electronic states, were carried out to study the stability and reactivity of C60 fullerene. The simulation reveals the following dynamic properties. The ideal C60 with Ih symmetry and its C2v isomer become unstable at about 4500 K and 1500 K respectively. In a reaction simulation between C60 (or its isomer) and C2 at 1000 K under the condition of quasi-static addition, the reaction center and the final structures are identified.