Hyperfine structure of Sc@C82 from ESR and DFT

Details Hyperfine structure of Sc@C82 from ESR and DFT Hyperfine structure of Sc@C82 from ESR and DFT

2008-09-11

arxiv.org/abs/0809.2029v1

Nanotechnology 16, 2469 (2005)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1088/0957-4484/16/11/001

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 d_yz orbital, and this drives the observed anisotropy.

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