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$_{60}^{-}$.