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

doi:10.1088/0957-4484/16/11/001

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

^*Corresponding author for this work

University of Oxford
Korea Research Institute of Standards and Science
Queen Mary University of London
Culham Science Centre
NHMFL
University College London

Research output: Contribution to journal › Article › peer-review

30 Citations (Scopus)

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.

Original language	English
Pages (from-to)	2469-2473
Number of pages	5
Journal	Nanotechnology
Volume	16
Issue number	11
DOIs	https://doi.org/10.1088/0957-4484/16/11/001
Publication status	Published - 1 Nov 2005
Externally published	Yes

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title = "Hyperfine structure of Sc@C82 from ESR and DFT",

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.",

author = "Morley, \{G. W.\} and Herbert, \{B. J.\} and Lee, \{S. M.\} and K. Porfyrakis and Dennis, \{T. J.S.\} and D. Nguyen-Manh and R. Scipioni and \{Van Tol\}, J. and Horsfield, \{A. P.\} and A. Ardavan and Pettifor, \{D. G.\} and Green, \{J. C.\} and Briggs, \{G. A.D.\}",

year = "2005",

month = nov,

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doi = "10.1088/0957-4484/16/11/001",

language = "English",

volume = "16",

pages = "2469--2473",

journal = "Nanotechnology",

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TY - JOUR

T1 - Hyperfine structure of Sc@C82 from ESR and DFT

AU - Morley, G. W.

AU - Herbert, B. J.

AU - Lee, S. M.

AU - Porfyrakis, K.

AU - Dennis, T. J.S.

AU - Nguyen-Manh, D.

AU - Scipioni, R.

AU - Van Tol, J.

AU - Horsfield, A. P.

AU - Ardavan, A.

AU - Pettifor, D. G.

AU - Green, J. C.

AU - Briggs, G. A.D.

PY - 2005/11/1

Y1 - 2005/11/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/26444606689

U2 - 10.1088/0957-4484/16/11/001

DO - 10.1088/0957-4484/16/11/001

M3 - Article

AN - SCOPUS:26444606689

SN - 0957-4484

VL - 16

SP - 2469

EP - 2473

JO - Nanotechnology

JF - Nanotechnology

IS - 11

ER -

Hyperfine structure of Sc@C₈₂ from ESR and DFT

Abstract

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