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

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Electronic structure and transport properties of the fullerene C₈₂ and the metallofullerene Gd@C₈₂ are investigated with density functional theory and the Landauer-Buttiker formalism. The ground state structure of Gd@C₈₂ is found to have the Gd atom below the C-C bond on the C₂ molecular axis of C₈₂. Insertion of Gd into C₈₂ deforms the carbon chain in the vicinity of the Gd atoms. Significant overlap of the electron distribution is found between Gd and the C₈₂ 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@C₈₂ species relative to the empty C₈₂ molecule. The electron transport across the metallofullerene is found to be insensitive to the spin state of the Gd atom.