화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.361, 31-36, 2001
Electronic states of C-60 ions vs electron interaction and energetics of A(3)C(60) fullerides
The charge dependencies of energies E(Q) of free correlated C-60 cations and anions are calculated accounting for the full configuration interaction (CI) within the corresponding active spaces and the icosahedral C-60 symmetry. For Hubbard and Coulomb-like electron-electron (e-e) potentials, opposite e-sequences of ground-state anion energies E(Q) are found, predicted energies are consistent with experimental data only when the Coulomb long-range interactions are involved. Basing on the calculated E(Q) and the Madelung energy evaluation, the energetics of A(3)C(60) crystals (A=Li, Na, K, Rb) in different charge states is considered with varied screenings of e-e potentials inside and outside fullerene cages. The screening areas are specified, in which a partial metal-fullerene electron transfer is more preferable than complete.