The structures of small clusters of C60 molecules

Using a pairwise additive atom-atom intermolecular potential to describe the interaction between C₆₀ molecules, we calculated the lowest-energy structures of (C60)N clusters up to N = 15 and compared the results with predictions derived using Girifalco’s spherical potential. The cluster binding energies calculated on the basis of the former potential are in all cases significantly higher than those obtained from the latter. Moreover, the atom-atom potential predicts that small fullerene clusters have structures based on icosahedral packing, a finding which, for N = 14 and 15, contrasts with the results obtained using Girifalco’s approximation.