期刊
NANOTECHNOLOGY
卷 16, 期 11, 页码 2469-2473出版社
IOP PUBLISHING LTD
DOI: 10.1088/0957-4484/16/11/001
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The electron spin g- and hyperfine tensors of the endohedral metallofullerene Sc@C-82 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 scandiurn d(yz) orbital, and this drives the observed anisotropy.
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