Abstract
Electronic structures of simple cubic (sc) Na2CsC60 and body-centered-cubic (bcc) K6C60 are studied using the tight-binding recursion method. We find that the orientational disorder modifies the electronic states of sc Na2CsC60 significantly. The ground state of K6C60 is found to be insulating with a gap of 0.20 eV. The valence electrons of the alkali-metal atoms in both Na2CsC60 and K6C60 are almost completely transferred to the lowest unoccupied bands of the C 60 molecular solid. The strength of the interaction between the alkali-metal atom and the C 60 molecule is estimated.
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