ENHANCED STABILIZATION OF C-60 CRYSTALS THROUGH DOPING

From accurate density-functional-based calculations employing the gene ralized-gradient approximation, we predict a molecular cohesive energy of 7.25 +/- 0.1 eV per atom for fullerene. To assess prospects for en hanced stabilization of crystalline C60, we have studied interactions between the molecule and encapsulated and interstitial atoms (K, Cl, a nd Cr). To study these questions we have performed all-electron total- energy calculations on clusters consisting of C60, C60K, C60Cl, and C6 0Cr8, and (C6H6)2, (C6H6)2Cr, and (C6H6)Cr.