Tight-binding molecular dynamics simulations of fullerene annealing and fragmentation

Abstract

We report the first successful molecular dynamics simulations of fullerene annealing and fragmentation. The molecular vibrational dynamics, which we find to play a central role in these processes, is simulated by following constant energy trajectories under specially generated initial conditions. Employing this scheme with a carbon tight-binding potential, we have observed sequential ${\mathrm{C}}_{2}$ loss from ${\mathrm{C}}_{60}$, as well as the rearrangement of carbon-carbon bonds on the fullerene cage. Our successful approach is a departure from previously employed constant temperature schemes.