Bond structure and electron states of charged C 60

Abstract

In the alkali-metal doped C60, the charge transfer induces the distortion of the bond structure and forms the self-trapping electronic bound states. Our theory manifests: 1, the charge transfer reduces the symmetry of C60 from Ih to D5d. 2, Both the bond distortion and the self-trapping states possess layer structures and are localized in the equatorial area. 3, The carbon atoms in charged C60 are divided into eight layers with an inversion center, then there exist four nonequivalent groups of carbon atoms. It makes the NMR line split into a fine structure with strength ratio 1: 1: 2: 2. 4, The charged C60 has two self-trapping bound states, one is 0.06 eV above HOMO with odd parity and the other is 0.05 eV below LUMO with even parity.