Valence electronic charge density of distorted C60- monomers in polymerized KC60 and RbC60.
We investigate the valence electronic charge density of the C(60) (-) monomers in (C(60) (-))(n) polymer chains in K- and RbC(60) by means of a nonorthogonal tight-binding formalism using experimental data on the positions of the carbon atoms. Various configurations of the C(60) cages are considered. Starting from the ideal icosahedral C(60) structure and moving to the realistic, experimentally determined spatial configuration of the C(60) cages in K- and RbC(60), we observe a systematic increase of the electric quadrupole moments on the C(60) (-) monomers. We also confirm the validity of factorizing the charge density of a C(60) (-) monomer into an angular and a radial part.
Verberck
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B
Department of Physics, University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium.
Popov
V N
VN
Nikolaev
A V
AV
Lamoen
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D