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摘要
The dynamical Jahn-Teller effect on fullerene sites in insulating Cs3C60 is investigated fully ab initio. The vibronic excitations of rotational type are at >= 65 cm(-1), while the net kinetic contribution to the Jahn-Teller stabilization energy constitutes approximately 90 meV. This means that no localization of distortions by intermolecular interactions is possible in these fullerides; therefore, free rotations of deformations take place independently on each C-60. The latter destroy the orbital ordering and establish a conventional exchange interaction between S = 1/2 on fullerene sites. The corresponding exchange model is derived and predicts the Neel temperature for A15 Cs3C60 close to experiment.
- 出版日期2013-7-29
