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Ab initio calculation of endohedral fullerenes with various metal atoms

V. S. Gurin
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Abstract

The model of endofullerenes M@C60 with M=Li,Na,Cs,Cu,Ag are proposed for study an effect of the nature of endoatoms upon features of the minimum energy structures. They were calculated by SCF Hartree-Fock method with ECP (Ag and Cs) and all-electronic basis sets assuming arbitrary symmetry distortion (C1 point group). All models display the off-center position for the endoatoms and the charge transfer between M and the carbon cage strongly dependent on the nature of endoatoms. Ionization potentials and atomic radii are proposed as the basic factors providing the properties of endofullerenes

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V. S. Gurin. 2006-12-07. Ab initio calculation of endohedral fullerenes with various metal atoms. https://arxiv.org/abs/cond-mat/0612187

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