Phys. Rev. Lett. 67, 1610–1613 (1991)Electronic structure of crystalline K6C60Received 30 May 1991; published in the issue dated 16 September 1991 First-principles electronic-structure calculations for crystalline K6C60 are reported, based on the geometry determined by x-ray-diffraction measurements. The ground state is found to be insulating, with an indirect gap of 0.48 eV. The character of both occupied and unoccupied states near the valence-band maximum is completely carbonlike. The K atoms are almost fully ionized, and the C60 molecule is stabilized in an unusually high charge state with six additional electrons. Implications of the distribution of excess charge on the C60 molecule for orientational ordering are discussed. © 1991 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.67.1610
DOI:
10.1103/PhysRevLett.67.1610
PACS:
71.25.Tn, 31.70.Ks, 36.40.+d, 71.20.-b
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