1 research outputs found
Electronic transport, structure, and energetics of endohedral Gd@C82 metallofullerenes
Electronic structure and transport properties of the fullerene C and
the metallofullerene Gd@C are investigated with density functional
theory and the Landauer-Buttiker formalism. The ground state structure of
Gd@C is found to have the Gd atom below the C-C bond on the C
molecular axis of C. Insertion of Gd into C deforms the carbon
chain in the vicinity of the Gd atoms. Significant overlap of the electron
distribution is found between Gd and the C 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 species relative to the
empty C molecule. The electron transport across the metallofullerene is
found to be insensitive to the spin state of the Gd atom.Comment: 13 pages, 7 figures, submitted Nano Let