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First principles study of the vibronic coupling in positively charged C60+
  • Zhishuo Huang,
  • Dan Liu
Zhishuo Huang
KU Leuven
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Dan Liu
Northwestern Polytechnical University
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Abstract

Orbital vibronic coupling parameters for C60+ were derived by using frozen-phonon approach via density functional theory calculations with hybrid B3LYP and CAM-B3LYP functional. Based on these derived vibronic coupling parameters, the static Jahn-Teller effect of C60+ were analyzed. At the global minima of adiabatic potential energy surface (APES), the Jahn-Teller deformation shows a D5d structure with stabilization energies of 110 and 129 meV with B3LYP and CAM-B3LYP respectively. These stabilization energies are two times larger than that in C60-, suggesting the crucial role of the dynamical Jahn-Teller effect in C60+. Present coupling parameters enable us to assess the actual situation of dynamical Jahn-Teller effect in C60+ and also that of excited C60 in combination with the established coupling parameters for C60-.