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

Laxmidhar Senapati; Joshua Schrier; K. Birgitta Whaley

doi:10.1021/nl049164u

paper

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

arXiv:cond-mat/0409062 · doi:10.1021/nl049164u

Abstract

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.

13 pages, 7 figures, submitted Nano Lett