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arXiv · 0809.2029

Hyperfine structure of Sc@C82 from ESR and DFT

G. W. Morley·B. J. Herbert·S. M. Lee·K. Porfyrakis·T. J. S. Dennis·D. Nguyen-Manh·R. Scipioni·J. van Tol·A. P. Horsfield·A. Ardavan·D. G. Pettifor·J. C. Green·G. A. D. Briggs
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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 d_yz orbital, and this drives the observed anisotropy.

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G. W. Morley, B. J. Herbert, S. M. Lee, K. Porfyrakis, T. J. S. Dennis, D. Nguyen-Manh, R. Scipioni, J. van Tol, A. P. Horsfield, A. Ardavan, D. G. Pettifor, J. C. Green, G. A. D. Briggs. 2008-09-11. Hyperfine structure of Sc@C82 from ESR and DFT. https://doi.org/10.1088/0957-4484%2F16%2F11%2F001

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