Electronic transport, structure, and energetics of endohedral Gd@C82 metallofullerenes
| dc.creator | Senapati, Laxmidhar | |
| dc.creator | Schrier, Joshua | |
| dc.creator | Whaley, K. Birgitta | |
| dc.date | 2004-09-02 | |
| dc.date.accessioned | 2026-07-07T03:00:14Z | |
| dc.date.available | 2026-07-07T03:00:14Z | |
| dc.description | 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. | |
| dc.description | 13 pages, 7 figures, submitted Nano Lett | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0409062 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0409062 | |
| dc.identifier | doi:10.1021/nl049164u | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/24772 | |
| dc.subject | Other Condensed Matter | |
| dc.title | Electronic transport, structure, and energetics of endohedral Gd@C82 metallofullerenes | |
| dc.type | text |