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

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

29 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.}",

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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.

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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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