ENDOHEDRAL ENERGIES AND TRANSLATION OF FULLERENE-NOBLE GAS CLUSTERS GAT CN (G = HE, NE, AR, KR, AND XE - N = 60 AND 70)

The structures and the nonbonded intermolecular interactions of the en dohedral fullerene-noble gas clusters, G @ Cn (G = He, Ne, Ar, Kr, and Xe; n = 60 and 70) are evaluated and calculated using the atom-atom p otential method. The endohedral complexing energies are determined wit h a Lennard-Jones model and correlated to the packing density of the n oble gas atoms inside the fullerene cavities or to the overlap of the van der Waals surface between the guest atoms and the host cavity. Con sequently, He and Ne can be accommodated into C60 and C70 cavities, wh ile slightly larger Ar, Kr, and Xe atoms are less stable due to the gr eater overlap of their van der Waals surfaces with the fullerene cavit ies.