ENDOHEDRAL FULLERENESC60ANDC82WITH SILVER

V. S. Gurin ()
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V. S. Gurin: Physico-Chemical Research Institute, Belarusian State University, Leningradskaya Str. 14, 220050 Minsk, Belarus

Surface Review and Letters (SRL), 2009, vol. 16, issue 01, 161-165

Abstract: The models of endofullerenesC60andC82with silver atom or diatomic silver are calculated withab initiomethods including the full geometry optimization.Ag@C60is the bound system with positive binding energy whileAg2@C60is not bound because of strong geometrical strain. InAg@C60silver atom has the off-center position for the lowest energy model, and the whole structure reduces the symmetry fromIhdown toC1. The endo-structures with theC82cage can exist with both mono- and diatomic silver interiors. Electronic charge is transferred from the carbon cage to silver.

Keywords: Endofullerene; silver; clusters; ab initiocalculations (search for similar items in EconPapers)
Date: 2009
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DOI: 10.1142/S0218625X09012445

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