Hartree–Fock crystal orbital calculation on sodium-intercalated fullerites C60Na10 and C60Na11 Original Research Article

Ab initio crystal orbital calculations on two fullerite C60 crystals heavily doped with sodium (C60Na10 and C60Na11) are reported. The former exhibits a partial charge transfer of 5.57 electrons, whereas the charge transfer in the latter is of 6 electrons. Both the compounds are metals with relatively low densities of states at the Fermi levels, but of the two, only C60Na11 could in principle superconduct.