Hyperfine structure of Sc@C82 from ESR and DFT
Abstract
The electron spin g- and hyperfine tensors of the endohedral metallofullerene Sc@C82 are anisotropic. Using electron spin resonance (ESR) and density functional theory (DFT), we can relate their principal axes to the coordinate frame of the molecule, finding that the g-tensor is not axially symmetric. The Sc bond with the cage is partly covalent and partly ionic. Most of the electron spin density is distributed around the carbon cage, but 5% is associated with the scandium dyz orbital, and this drives the observed anisotropy.
- Publication:
-
Nanotechnology
- Pub Date:
- November 2005
- DOI:
- 10.1088/0957-4484/16/11/001
- arXiv:
- arXiv:0809.2029
- Bibcode:
- 2005Nanot..16.2469M
- Keywords:
-
- Condensed Matter - Materials Science;
- Quantum Physics
- E-Print:
- Nanotechnology 16, 2469 (2005)