Abstract
It is now well-known that electron (hole)-vibron coupling and hence Jahn-Teller (JT) effect is important understanding the properties of C60 and related molecules. In this paper, we study H⊗(2h⊕g) coupling case to find the potential energy surfaces for the positively charged C60 molecule due to distortion. The H⊗(2h⊕g) Jahn-Teller system is of particular importance as this will be the JT effect displayed by C60 molecules removed with an electron. C60 + is obtained by removing one electron from fivefold degenerate Hu highest occupied molecular orbital (HOMO) and a hole in HOMO interacts with the vibrational modes of C60 and symmetry is broken. We apply the method of symmetry breaking mechanism to obtain expressions for the potential energy surface.
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