Hyperfine structure of Sc@C82 from ESR and DFT
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 symmetri...
| Hauptverfasser: | , , , , , , , , , , , , |
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| Format: | Journal article |
| Sprache: | English |
| Veröffentlicht: |
2005
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| _version_ | 1826269804373213184 |
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| author | Morley, G Herbert, B Lee, S Porfyrakis, K Dennis, T Nguyen-Manh, D Scipioni, R Van Tol, J Horsfield, A Ardavan, A Pettifor, D Green, J Briggs, G |
| author_facet | Morley, G Herbert, B Lee, S Porfyrakis, K Dennis, T Nguyen-Manh, D Scipioni, R Van Tol, J Horsfield, A Ardavan, A Pettifor, D Green, J Briggs, G |
| author_sort | Morley, G |
| collection | OXFORD |
| description | 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. © 2005 IOP Publishing Ltd. |
| first_indexed | 2024-03-06T21:30:53Z |
| format | Journal article |
| id | oxford-uuid:44a307e3-88be-450e-810c-06ad84de8f8f |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T21:30:53Z |
| publishDate | 2005 |
| record_format | dspace |
| spelling | oxford-uuid:44a307e3-88be-450e-810c-06ad84de8f8f2022-03-26T15:02:56ZHyperfine structure of Sc@C82 from ESR and DFTJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:44a307e3-88be-450e-810c-06ad84de8f8fEnglishSymplectic Elements at Oxford2005Morley, GHerbert, BLee, SPorfyrakis, KDennis, TNguyen-Manh, DScipioni, RVan Tol, JHorsfield, AArdavan, APettifor, DGreen, JBriggs, GThe 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. © 2005 IOP Publishing Ltd. |
| spellingShingle | Morley, G Herbert, B Lee, S Porfyrakis, K Dennis, T Nguyen-Manh, D Scipioni, R Van Tol, J Horsfield, A Ardavan, A Pettifor, D Green, J Briggs, G Hyperfine structure of Sc@C82 from ESR and DFT |
| title | Hyperfine structure of Sc@C82 from ESR and DFT |
| title_full | Hyperfine structure of Sc@C82 from ESR and DFT |
| title_fullStr | Hyperfine structure of Sc@C82 from ESR and DFT |
| title_full_unstemmed | Hyperfine structure of Sc@C82 from ESR and DFT |
| title_short | Hyperfine structure of Sc@C82 from ESR and DFT |
| title_sort | hyperfine structure of sc c82 from esr and dft |
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