A new approach to analyse H⊗(2h⊕g) Jahn-Teller system for C60
Department of Physics, Gaziantep University, 27310 Gaziantep, Turkey
2 Department of Physics, College of Science, Sultan Qaboos University, Al-Khod 123, Muscat, Sultanate of Oman
Revised: 15 May 2000
Published online: 15 December 2000
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⊗(2) coupling case to find the potential energy surfaces for the positively charged C60 molecule due to distortion. The H⊗(2) Jahn-Teller system is of particular importance as this will be the JT effect displayed by C60 molecules removed with an electron. C 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.
PACS: 31.15.Hz – Group theory / 31.15.Dv – Coupled cluster theory / 31.70.-f – Effects of atomic and molecular interactions on electronic structure
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000