Verberck B, Popov V N, Nikolaev A V, Lamoen D
Department of Physics, University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium.
J Chem Phys. 2004 Jul 1;121(1):321-7. doi: 10.1063/1.1755676.
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.
我们借助非正交紧束缚形式体系，利用碳原子位置的实验数据，研究了K和RbC₆₀中(C₆₀⁻)ₙ聚合物链内C₆₀⁻单体的价电子电荷密度。考虑了C₆₀笼的各种构型。从理想的二十面体C₆₀结构出发，过渡到K和RbC₆₀中C₆₀笼的实际实验测定空间构型，我们观察到C₆₀⁻单体上的电四极矩有系统的增加。我们还证实了将C₆₀⁻单体的电荷密度分解为角向部分和径向部分的有效性。
