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3. Hyperfine structure of Sc@C82 from ESR and DFT.

Author

G GWM Morley, B BJH Herbert, S SML Lee, K KP Porfyrakis, T TJS S Dennis, D DN Nguyen-Manh, R RS Scipioni, J JvT Tol, A APH Horsfield, A AA Ardavan, D DGP Pettifor, J JCG Green, and G GAD D Briggs

Subjects
*ELECTRON paramagnetic resonance, *HYPERFINE structure, *RESONANCE, *DENSITY functionals
Abstract

The electron spin g- and hyperfine tensors of the endohedral metallofullereneSc@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 theg-tensor is not axially symmetric. The Sc bond with the cage is partlycovalent and partly ionic. Most of the electron spin density is distributedaround the carbon cage, but 5% is associated with the scandiumdyz orbital, and this drives the observed anisotropy. [ABSTRACT FROM AUTHOR]

Published
2005
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