Electronic and geometric properties of alkali-C60 molecules

Abstract

First-principle electronic structure calculations are carried out for MxC 60 q , where M = Li, Na, K and ( x , q ) = (1, 0),(1,±1),(2, 0),(3, - 1),(6, 0),(6, - 1),(12, 0) using the local density functional. The electric dipole moment for MC60 agrees with the experimental results. The calculated Mulliken charge indicates that the bonding of the alkali atom with C60 is mostly ionic except for lithium. The alkali atom prefers to make many bonds with the carbon atoms rather than a single bond with the neighbor carbon atom. The calculated adsorption energy suggest that the metal-metal bonding of sodiums and potassiums on C60 arises for more than the six valence electrons in the alkali atoms. The lithium-lithium bond is, on the other hand, not appeared for x ? 12. The difference in the most stable geometry between lithiums and the other alkali atoms on C60 comes from the covalent character of the lithium-carbon bond.