On the properties of face-centered cubic fullerites

The molecular mass of the fullerene C-nc (where the subscript nc is the number of carbon atoms in a molecule of the fullerene C-nc) is found to be correlated with characteristics of face-centered cubic fullerites, such as the sublimation energy, the distance between the centers of the nearest neighbor molecules, the Gruneisen parameter, and the bulk modulus at zero pressure and zero temperature. The correlation dependences revealed are used to determine the parameters of the Mie-Lennard-Jones pair potential for the interfullerene interaction in face-centered cubic fullerites. The parameters of the pair potential obtained are evaluated by calculating the properties of fullerites. The results of these calculations demonstrate that the C-nc fullerite crystals at nc <= 15-20 are unstable. The parameters of the triple and critical points of the fullerites are estimated, and the evolution of the parameters of the pair potential and properties of the fullerites with a variation in the fullerene molecular mass is investigated. (C) 2005 Pleiades Publishing, Inc.