Asymmetry of Endofullerenes with Silver Atoms
Abstract
A series of endofullerenes Ag@C60 with different symmetry are calculated at ab initio level. The lowest energy structure is completely asymmetrical one (C1), in which the endo-atom has noticeably off-centre position. The symmetrical structures are less stable. Silver atom in the Ag@C60 (C1) endofullerene has the low negative charge and high spin density.
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