Structural, Magnetic, and Electronic Properties of the Monometallofullerene Gd@C_82 : Theory
| dc.creator | Sebetci, Ali | |
| dc.creator | Richter, Manuel | |
| dc.date | 2009-02-18 | |
| dc.date.accessioned | 2026-07-07T12:43:36Z | |
| dc.date.available | 2026-07-07T12:43:36Z | |
| dc.description | The structural, electronic, and magnetic properties of Gd@C_82 endohedral metallofullerene have been studied by employing on-site correlation corrected, scalar-relativistic and full-relativistic density functional theory within the local density and generalized gradient approximations. The experimentally observed reduction of the magnetic moment of Gd@C_82 with respect to that of a free Gd^+3 ion can be explained by a tiny hybridization between unoccupied Gd-4f states and carbon-pi states, resulting in a generic antiferromagnetic coupling of the Gd-4f spin with the remaining unpaired spin in the hybridized molecular orbital. | |
| dc.description | 15 pages, 2 figures | |
| dc.identifier | https://arxiv.org/abs/0902.3218 | |
| dc.identifier | http://arxiv.org/abs/0902.3218 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/220476 | |
| dc.subject | Atomic and Molecular Clusters | |
| dc.title | Structural, Magnetic, and Electronic Properties of the Monometallofullerene Gd@C_82 : Theory | |
| dc.type | text |