THEORETICAL-STUDIES OF FULLERENE ANNEALING AND FRAGMENTATION

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