Electronic Transport, Structure, and Energetics of Endohedral Gd@C₈₂ Metallofullerenes

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−Büttiker 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.