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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

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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 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:
DateEvent
13 September 2005Published
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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