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

Zhishuo Huang; Dan Liu

doi:10.1016/j.cplett.2020.137698

paper

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

arXiv:1905.00530 · doi:10.1016/j.cplett.2020.137698

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 $_{5 d}$ 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 $_{60}^{-}$ .

19 pages, 25 figures and 2 tables

First principles study of the vibronic coupling in positively charged C60+​

Abstract

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