3 years ago

Dynamical Jahn-Teller effect of fullerene anions.

Liviu F. Chibotaru, Naoya Iwahara, Dan Liu

The dynamical Jahn-Teller effect of C$_{60}^{n-}$ anions ($n = $ 1-5) is studied using the numerical diagonalization of the linear $p^n \otimes 8d$ Jahn-Teller Hamiltonian with the currently established coupling parameters. It is found that in all anions the Jahn-Teller effect stabilizes the low-spin states, resulting in the violation of Hund's rule. The energy gain by the Jahn-Teller dynamics in these states is found to be comparable to the static Jahn-Teller stabilization. The Jahn-Teller dynamics also influences the thermodynamic properties via strong variation of the density of vibronic levels with energy. Thus, the large vibronic entropy with low-spin states enhances the effective spin gap of C$_{60}^{3-}$ quenching the spin crossover. From the calculations of the effective spin gap in function of the Hund's rule coupling, we found that the latter should amount 40 $\pm$ 5 meV in order to cope with the violation of Hund's rule and to reproduce the large spin gap. With the obtained numerical solutions the matrix elements of electronic operators for the low-lying vibronic levels and the vibronic reduction factors are calculated for all anions.

Publisher URL: http://arxiv.org/abs/1711.00340

DOI: arXiv:1711.00340v1

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