C60+ and B80+: A comparative study of the Jahn-Teller effect

Abstract

The ground state wave function of the neutral icosahedral C60 and B80 belong to the totally symmetric representation, where the HOMOs are fivefold degenerate and form the basis of the Hu representation of the Ih point group. Hence both C60+, and B80+ are prone to a molecular distortion of the Jahn-Teller type. Density Functional Theory calculation is applied and revealed that a minimum energy configuration in D5d point group is obtained for C60+; whereas a slight S6 distortion of a D3d nuclear configuration is obtained for B80+. Thus the vibronic coupling between the 2Hu electronic states of both systems with the degenerate normal modes in the Ih point group are analysed and presented here in a comparative point of view. Moreover, a simple and efficient procedure, which is fully non-empirical, based on the harmonic approximation, is presented in order to calculate the Jahn-Teller parameters and the first order vibronic coupling coefficient.