First principles study of the vibronic coupling in positively charged C${}_{60}^{+}$

Abstract

Vibronic coupling parameters for C${}_{60}^{+}$ were derived via DFT calculations with hybrid B3LYP and CAM-B3LYP functional, based on which the static Jahn-Teller effect were analyzed. The global minima of adiabatic potential energy surface (APES) shows a D${}_{5d}$ Jahn-Teller deformation, with stabilization energies of 110 and 129 meV (with B3LYP and CAM-B3LYP respectively), which are two times larger than that in C${}_{60}^{-}$, suggesting the crucial role of the dynamical Jahn-Teller effect. Present results enable us to assess the actual situation of dynamical Jahn-Teller effect in C${}_{60}^{+}$ and excited C${}_{60}$ in combination with the established parameters for C${}_{60}^{-}$.

arXiv comment19 pages, 25 figures and 2 tables

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