Could alkaline-earth-intercalated fullerites actually be semimetals?

摘要

Ab initio Hartree-Fock crystal-orbital calculations on three ideal fullerite C-60 crystals doped with strontium (C60SrN, where N = 2,3, 6) are reported. C60Sr3 is calculated here to be a semiconductor; C60Sr2, a zero-gap semiconductor, and C60Sr6, a one-dimensional metal. The C60SrN are found to be highly ionic as well: The total charge transfers are 3.444, 4.956, and 9.228 e for N = 2,3, and 6, respectively. The possible mechanisms of the observed superconductivity in C60Sr6 are discussed. (C) 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 201-208, 1998. [References: 18]