Polarons in endohedral Li⁺@C₆₀^- dimers and in 1D and 2D crystals

The electron charge distribution and polaron formation on the carbon sites of dimer clusters Li⁺@C₆₀^- and of 1D or 2D Li⁺@C₆₀^- periodic systems are studied with the use of the generalized Su–Schrieffer–Heeger model with respect to the intermolecular and intramolecular degrees of freedom. The charge distributions over the molecular surface and Jahn–Teller bond distortions of carbon atoms are calculated using the self-consistent iterative methods. Polarons formed in periodic 1D and 2D systems (chains and planar layers) as well as in dimer cluster system are examined. In the periodic systems polaron formation may be described by the cooperative Jahn–Teller effect. Orientation of the polarons on the molecule surface depends on the doping of the system, moreover, electron doping changes the energy levels in the system.