Laminar structure of bond distortion and electronic states in charged C60

Abstract

For doped C 60, the charge transfer distorts the bond structure of C 60 and forms some self-trapping electronic states. The present theory shows that the charged C 60 possesses following remarkable features: 1). Both the bond distortion and the self-trapping states have laminar structure and are localized in the equatorial area. 2). The symmetry is reduced from I h of the pristine C 60 to D 5 d of the charged C 60. 3). The carbon atoms in charged C 60 are divided into eight layers with an inversion center, and there appear four groups of carbon atoms. The atoms in different groups are nonequivalent, then the spectral line in the NMR gets a fine structure consisting of four sub-lines with the strength ratio 1:1:2:2. 4). The charged C 60 has two self-trapping electronic states, one is 0.06eV above HOMO with odd parity, another is 0.05eV below the LUMO with even parity.