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

摘要

Electronic structure and transport properties of the fullerene C$_{82}$ andthe metallofullerene Gd@C$_{82}$ are investigated with density functionaltheory and the Landauer-Buttiker formalism. The ground state structure ofGd@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 carbonchain in the vicinity of the Gd atoms. Significant overlap of the electrondistribution is found between Gd and the C$_{82}$ cage, with the transferred Gdelectron density localized mainly on the nearest carbon atoms. This chargelocalization reduces some of the conducting channels for the transport, causinga reduction in the conductivity of the Gd@C$_{82}$ species relative to theempty C$_{82}$ molecule. The electron transport across the metallofullerene isfound to be insensitive to the spin state of the Gd atom.