COULD ALKALINE-EARTH-INTERCALATED FULLERITES ACTUALLY BE SEMIMETALS

Ab initio Hartree-Fock crystal-orbital calculations on three ideal ful lerite C-60 crystals doped with strontium (C60SrN, where N = 2,3, 6) a re reported. C60Sr3 is calculated here to be a semiconductor; C60Sr2, a zero-gap semiconductor, and C60Sr6, a one-dimensional metal. The C60 SrN are found to be highly ionic as well: The total charge transfers a re 3.444, 4.956, and 9.228 e for N = 2,3, and 6, respectively. The pos sible mechanisms of the observed superconductivity in C60Sr6 are discu ssed. (C) 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 201-208, 1 998.