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

## TL;DR

This study uses DFT calculations to analyze vibronic coupling and Jahn-Teller effects in positively charged C60, revealing significant stabilization energies and the importance of dynamical effects in understanding its electronic structure.

## Contribution

The paper provides the first detailed DFT-based analysis of vibronic coupling parameters and Jahn-Teller effects in C60+, highlighting the role of dynamical effects and comparing with C60-.

## Key findings

- Jahn-Teller deformation with D5d symmetry identified
- Stabilization energies of 110 and 129 meV calculated
- Dynamical Jahn-Teller effect is crucial in C60+

## 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$_{60}^{-}$.