First principles study of the vibronic coupling in positively charged C$_{60}^+$
| Autor: | Dan Liu, Zhishuo Huang |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Physics Jahn–Teller effect FOS: Physical sciences General Physics and Astronomy 02 engineering and technology Deformation (meteorology) 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics 0104 chemical sciences Maxima and minima Vibronic coupling Excited state Physics - Chemical Physics Potential energy surface Physical and Theoretical Chemistry 0210 nano-technology Adiabatic process |
| Popis: | 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$_{60}^{-}$. 19 pages, 25 figures and 2 tables |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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