Crystal structures of polymerized fullerides AC[sub 60], A=K, Rb, Cs, and alkali-mediated interactions

Verberck, B.; Michel, K. H.; Nikolaev, A. V.
June 2002
Journal of Chemical Physics;6/15/2002, Vol. 116 Issue 23, p10462
Academic Journal
Starting from a model of rigid interacting C[sub 60] polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C[sub 60] monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C[sub 60] chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C[sub 60] monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C[sub 60] chains and always favor the ferrorotational structure I2/m, where C[sub 60] chains have a same orientation. The structures Pmnn for KC[sub 60] and I2/m for Rb- and C[sub s]C[sub 60] are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and C[sub s]C[sub 60] the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions.


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