Electronic structures of C36 fulleride anions: C36− and C362−

Electronic structures for mono- and dianionic species of two promising C36 fullerene isomers, 14 and 15, are investigated by means of the hybrid Hartree–Fock (HF)/density functional (DF) method. Structural deformations, charge distributions, and spin densities upon one- or two-electron reduction are explained in light of the lowest unoccupied molecular orbitals (LUMOs) of each neutral isomer. First electron affinities for the neutral isomers 14 and 15 are predicted to be 2.3 and 2.5 eV, respectively, facilitating n-type doping for C36 solids. The degrees of local aromaticity of the isomers 14 and 15 tend to decrease with reduction in contrast with C60.