CHARGE-TRANSFER AND BOND RELAXATION IN FULLERENE

Abstract The Jahn-Teller effect in C 60 induces the bond distortion during an electron is transferred into a neutral C 60 with the symmetry I h . The static studies have proved that the negative ion C 60 - has a polaron bond structure with the symmetry D 5 d . This paper numerically simulates the dynamics of the charge transfer and the bond relaxation, which demonstrates the details of the evolution process with the time resolution in 4 femto seconds. The calculation shows that the relaxation times is about 0.4ps, which is consistent with the experiments.