Semiempirical molecular modelling study of C<inf>60</inf> doped with silicon, germanium, and aluminium

Abstract

Fullerene derivatives have been shown to make contributions in many types of applications. The structure and vibrational spectra of C60 doped with Si, Ge, and Al were investigated by the PM3 molecular modeling technique. The doping effect is discussed in terms of the change in the C-C bond lengths, net atomic charge distribution, total dipole moment, and final heat of formation. The obtained results indicate that the C-C distances are enlarged as a result of doping. Furthermore, there is a complete change in the net atomic charge distribution, as well as a corresponding increase in the value of the total dipole moment. Four characteristic bands of C60 were seen in the vibrational spectra as well as a new band appearing as a result of the doping process. © 2006 The Physical Society of the Republic of China.