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C60+ and B80+: A Comparative Study of the Jahn-Teller Effect
2013
Journal of Physics, Conference Series
The ground state wave function of the neutral icosahedral C 60 and B 80 belong to the totally symmetric representation, where the HOMOs are fivefold degenerate and form the basis of the H u representation of the I h point group. Hence both C 60 + , and B 80 + 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 D 5d point group is obtained for C 60 + ; whereas a slight S 6 distortion of
doi:10.1088/1742-6596/428/1/012005
fatcat:etiz74j4inbohfx2sndqyfgq5e