PREDICTION OF THE STRUCTURES OF CLUSTERS OF C-60 MOLECULES USING AN ATOM-ATOM INTERACTION POTENTIAL

Using a full 6O-site pairwise additive Lennard-Jones atom-atom potenti al to describe the interaction between C-60 molecules, we computed the lowest-energy structures of (C-60)(N) clusters up to N=20 and compare d the results with predictions derived using Girifalco's spherical pot ential. The atom-atom intermolecular potential provides the more reali stic description of the ground-state structures of the fullerene clust ers. including the relative orientation of the C-60 molecules, but Gir ifalco's potential affords a good qualitative description of certain f eatures. In particular, Girifalco's approximation is successful in pre dicting that (C-60)(13) is a highly stable, icosahedral cluster, and t hat a transition from icosahedral to decahedral structures occurs at a slightly larger cluster size.