THEORETICAL-STUDIES OF FULLERENE ANNEALING AND FRAGMENTATION

We have examined the processes of fullerene annealing and fragmentatio n using semiempirical and high level ab initio theoretical methods. In this paper we discuss the energy barriers of a wide range of reaction s that may occur on the fullerenes as they anneal and fragment, and we present a variety of novel mechanisms based on these calculations. Th ese results reveal a chemistry of the fullerene surface that is much r icher than previously thought, for at high energies the cage is a dyna mic network of shifting polygons, seven-membered rings, sp(3) and sp c arbons, and other odd-looking structures. In addition to rationalizing many experiments probing fullerene annealing and fragmentation, our p redictions suggest new experiments and will hopefully aid in the desig n of processes to central fullerene shape, size, and structure.