Ab initio calculation of endohedral fullerenes with various metal atoms

Details Ab initio calculation of endohedral fullerenes with various metal atoms Ab initio calculation of endohedral fullerenes with various metal atoms

2006-12-07

arxiv.org/abs/cond-mat/0612187v1

Physics

Condensed Matter

Materials Science

6 pages, incl. 1 fig., 1 table

Scientific paper

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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