Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591197 | Journal of Molecular Structure: THEOCHEM | 2005 | 5 Pages |
Abstract
Geometrical and electronic structures of the smallest potential double-shell fullerenes C20@C60 were studied by using Hartree-Fock and density functional theory (DFT) B3LYP methods. Two distinctly different highly endothermic but stable isomers are located; the fusiform one with D5d symmetry is 848.22 kcal molâ1 lower in energy than the spherical (Ih) one. Their frontier orbital, electrostatic potential as well as the electron affinity (EA) and the ionization potential (IP) were presented to give a comprehensive description of this novel endohedral system. The inter-shell interactions between C20 layer and C60 layer in C20@C60 are proved to be 'through-bond' and 'through-space' interactions for the fusiform isomer and spherical one, respectively.
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Authors
Fengyi Liu, Lingpeng Meng, Shijun Zheng,