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Hyperfine structure of Sc@C82 from ESR and DFT
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Morley, Gavin, Herbert, B. J., Lee, Seungmi, Porfyrakis, Kyriakos, Dennis, T. J. S., Nguyen-Manh, D., Scipioni, R., Tol, J., Horsfield, A. P., Ardavan, Arzhang, Pettifor, D. G., Green, J. C. and Briggs, Andrew H. (2005) Hyperfine structure of Sc@C82 from ESR and DFT. Nanotechnology, Vol.16 (No.11). pp. 2469-2473. doi:10.1088/0957-4484/16/11/001 ISSN 0957-4484.
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Official URL: http://dx.doi.org/10.1088/0957-4484/16/11/001
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.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics | ||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
| Library of Congress Subject Headings (LCSH): | Hyperfine structure, Electron paramagnetic resonance, Density functionals | ||||
| Journal or Publication Title: | Nanotechnology | ||||
| Publisher: | Institute of Physics Publishing Ltd. | ||||
| ISSN: | 0957-4484 | ||||
| Official Date: | 13 September 2005 | ||||
| Dates: |
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| Volume: | Vol.16 | ||||
| Number: | No.11 | ||||
| Page Range: | pp. 2469-2473 | ||||
| DOI: | 10.1088/0957-4484/16/11/001 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), Quantum Information Processing Interdisciplinary Research Collaboration (QIPIRC) | ||||
| Grant number: | GR/S82176/01 (QIPIRC), GR/R660029/01 (EPSRC), GR/S15808/01 (EPSRC) |
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