Adatom-assisted structural transformations of fullerenes

Abstract

Microscopic mechanism of autocatalytic structural transformations of fullerenes is investigated by the action-derived molecular dynamics. Dynamic pathways and the corresponding activation energies are obtained for the Stone-Wales transformation in fullerene and the fullerene coalescence, under the presence of extra carbon atoms. The adatom-assisted Stone-Wales transformation is proved to be a highly probable process unit for the structural transformations and annealing treatments of carbon-based graphitic networks. The complex processes of adatom-assisted fullerene coalescence, yielding very low activation energies, are presented.