Enhanced stabilization of C60 crystals through doping

From accurate density-functional-based calculations employing the generalized-gradient approximation, we predict a molecular cohesive energy of 7.25±0.1 eV per atom for fullerene. To assess prospects for enhanced stabilization of crystalline C60, we have studied interactions between the molecule and encapsulated and interstitial atoms (K, Cl, and Cr). To study these questions we have performed all-electron total-energy calculations on clusters consisting of C60, C60K, C60Cl, and C60Cr8, and (C6H6)2, (C6H6)2Cr, and (C6H6)Cr.