Enhanced stabilization of ${\mathrm{C}}_{60}$ 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 ${\mathrm{C}}_{60}$, 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 ${\mathrm{C}}_{60}$, ${\mathrm{C}}_{60}$K, ${\mathrm{C}}_{60}$Cl, and ${\mathrm{C}}_{60}$${\mathrm{Cr}}_8$, and (${\mathrm{C}}_6$${\mathrm{H}}_6$${)}_2$, (${\mathrm{C}}_6$${\mathrm{H}}_6$${)}_2$Cr, and (${\mathrm{C}}_6$${\mathrm{H}}_6$)Cr.