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

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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 > 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:	Date Event 13 September 2005 Published
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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