Electronic transport, structure, and energetics of endohedral Gd@C82 metallofullerenes

Details Electronic transport, structure, and energetics of endohedral Gd@C82 metallofullerenes Electronic transport, structure, and energetics of endohedral Gd@C82 metallofullerenes

2004-09-02

arxiv.org/abs/cond-mat/0409062v1

Physics

Condensed Matter

Other Condensed Matter

13 pages, 7 figures, submitted Nano Lett

Scientific paper

10.1021/nl049164u

Electronic structure and transport properties of the fullerene C$_{82}$ and the metallofullerene Gd@C$_{82}$ are investigated with density functional theory and the Landauer-Buttiker formalism. The ground state structure of Gd@C$_{82}$ is found to have the Gd atom below the C-C bond on the C$_2$ molecular axis of C$_{82}$. Insertion of Gd into C$_{82}$ deforms the carbon chain in the vicinity of the Gd atoms. Significant overlap of the electron distribution is found between Gd and the C$_{82}$ cage, with the transferred Gd electron density localized mainly on the nearest carbon atoms. This charge localization reduces some of the conducting channels for the transport, causing a reduction in the conductivity of the Gd@C$_{82}$ species relative to the empty C$_{82}$ molecule. The electron transport across the metallofullerene is found to be insensitive to the spin state of the Gd atom.

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