Ab initio study of rearrangements between C60 fullerenes

Rearrangement mechanisms between different C60 fullerenes are characterised for all the local minima and transition states up to five steps away from the buckminsterfullerene global minimum. The electronic structure is treated using plane-wave density-functional theory, and combined with hybrid eigenvector-following techniques to obtain accurately converged transition states. Our results basically confirm the picture deduced in a previous study that employed tight-binding theory: the low energy region of the potential energy surface leads to efficient relaxation to buckminsterfullerene if the system has sufficient energy to overcome the high downhill barriers.