Reactivity, stability, and formation of fullerenes

The energetics and reactions of fullerenes have been investigated by ab initio molecular dynamics. ${\mathrm{C}}_{60}$ and other fullerenes of similar sizes are reactive towards ${\mathrm{C}}_2$, which can insert into the fullerene cage without an activation barrier. The computed stability and reactivity patterns suggest that the increase of abundance of ${\mathrm{C}}_{60}$ and other locally stable fullerenes upon high-temperature annealing is due to atom and fragment exchange with other carbon clusters.