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 I_h symmetry and its C_2v 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.