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

The structures and the nonbonded intermolecular interactions of the endohedral 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 potential method. The endohedral complexing energies are determined with a Lennard-Jones model and correlated to the packing density of the noble gas atoms inside the fullerene cavities or to the overlap of the van der Waals surface between the guest atoms and the host cavity. Consequently, He and Ne can be accommodated into C60 and C70 cavities, while slightly larger Ar, Kr, and Xe atoms are less stable due to the greater overlap of their van der Waals surfaces with the fullerene cavities.