Morley, G. W., Herbert, B. J., Lee, S. M., Porfyrakis, K., Dennis, T. J. S., Nguyen-Manh, D., Scipioni, R., Van Tol, J., Horsfield, A. P., Ardavan, A., Pettifor, D. G., Green, J. C., & Briggs, G. A. D. (2005). Hyperfine structure of Sc@C82 from ESR and DFT. Nanotechnology, 16(11), 2469-2473. https://doi.org/10.1088/0957-4484/16/11/001
Morley, G. W. ; Herbert, B. J. ; Lee, S. M. et al. / Hyperfine structure of Sc@C82 from ESR and DFT. In: Nanotechnology. 2005 ; Vol. 16, No. 11. pp. 2469-2473.
@article{b2764ee20fe1444eacd087aa329f9f11,
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,
day = "1",
doi = "10.1088/0957-4484/16/11/001",
language = "English",
volume = "16",
pages = "2469--2473",
journal = "Nanotechnology",
issn = "0957-4484",
number = "11",
}
Morley, GW, Herbert, BJ, Lee, SM, Porfyrakis, K, Dennis, TJS, Nguyen-Manh, D, Scipioni, R, Van Tol, J, Horsfield, AP, Ardavan, A, Pettifor, DG, Green, JC & Briggs, GAD 2005, 'Hyperfine structure of Sc@C82 from ESR and DFT', Nanotechnology, vol. 16, no. 11, pp. 2469-2473. https://doi.org/10.1088/0957-4484/16/11/001
Hyperfine structure of Sc@C82 from ESR and DFT. / Morley, G. W.; Herbert, B. J.; Lee, S. M. et al.
In:
Nanotechnology, Vol. 16, No. 11, 01.11.2005, p. 2469-2473.
Research output: Contribution to journal › Article › peer-review
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 - http://www.scopus.com/inward/record.url?scp=26444606689&partnerID=8YFLogxK
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 -
Morley GW, Herbert BJ, Lee SM, Porfyrakis K, Dennis TJS, Nguyen-Manh D et al. Hyperfine structure of Sc@C82 from ESR and DFT. Nanotechnology. 2005 Nov 1;16(11):2469-2473. doi: 10.1088/0957-4484/16/11/001
