Investigations of the EPR parameters for the tetrahedral [FeX<sub>4</sub>]<sup>-</sup> clusters in AgX (X=Cl, Br)
The EPR parameters <i>g</i> factors and the superhyperfine parameters for the tetrahedral [FeX<sub>4</sub>]<sup>-</sup> clusters in AgX (X=Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a <i>3</i>d<sup&...
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| Format: | Article |
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Institute for Condensed Matter Physics
2012-03-01
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| Series: | Condensed Matter Physics |
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| Online Access: | http://dx.doi.org/10.5488/CMP.15.13703 |
| _version_ | 1818218637953073152 |
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| author | Z.-H. Zhang M.-Q. Kuang S.-Y. Wu B.-T. Song |
| author_facet | Z.-H. Zhang M.-Q. Kuang S.-Y. Wu B.-T. Song |
| author_sort | Z.-H. Zhang |
| collection | DOAJ |
| description | The EPR parameters <i>g</i> factors and the superhyperfine parameters for the tetrahedral [FeX<sub>4</sub>]<sup>-</sup> clusters in AgX (X=Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a <i>3</i>d<sup>5</sup> ion under tetrahedra by considering both the crystal-field and charge transfer contributions.The related model parameters are quantitatively determined from the cluster approach in a uniform way. The <i>g</i>-shift Δ<i>g</i> (=<i>g-g<sub>s</sub></i>, where <i>g<sub>s</sub>≈2.0023</i> is the spin only value) from the charge transfer contribution is opposite (positive) in sign and much larger in magnitude as compared with that from the crystal-field one. The importance of the charge transfer contribution increases rapidly with increasing the covalency and the spin-orbit coupling coefficient of the ligand and thus exhibits the order of AgCl < AgBr. The unpaired spin densities of the halogen ns, np<i>σ</i> and np<i>π</i> orbitals are quantitatively determined from the related molecular orbital coefficients based on the cluster approach. |
| first_indexed | 2024-12-12T07:26:56Z |
| format | Article |
| id | doaj.art-42e2585fd81b44288dbe4e94cfc7d256 |
| institution | Directory Open Access Journal |
| issn | 1607-324X |
| language | English |
| last_indexed | 2024-12-12T07:26:56Z |
| publishDate | 2012-03-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-42e2585fd81b44288dbe4e94cfc7d2562022-12-22T00:33:08ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2012-03-0115113703Investigations of the EPR parameters for the tetrahedral [FeX<sub>4</sub>]<sup>-</sup> clusters in AgX (X=Cl, Br)Z.-H. ZhangM.-Q. KuangS.-Y. WuB.-T. SongThe EPR parameters <i>g</i> factors and the superhyperfine parameters for the tetrahedral [FeX<sub>4</sub>]<sup>-</sup> clusters in AgX (X=Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a <i>3</i>d<sup>5</sup> ion under tetrahedra by considering both the crystal-field and charge transfer contributions.The related model parameters are quantitatively determined from the cluster approach in a uniform way. The <i>g</i>-shift Δ<i>g</i> (=<i>g-g<sub>s</sub></i>, where <i>g<sub>s</sub>≈2.0023</i> is the spin only value) from the charge transfer contribution is opposite (positive) in sign and much larger in magnitude as compared with that from the crystal-field one. The importance of the charge transfer contribution increases rapidly with increasing the covalency and the spin-orbit coupling coefficient of the ligand and thus exhibits the order of AgCl < AgBr. The unpaired spin densities of the halogen ns, np<i>σ</i> and np<i>π</i> orbitals are quantitatively determined from the related molecular orbital coefficients based on the cluster approach.http://dx.doi.org/10.5488/CMP.15.13703crystal-fields and spin Hamiltonianselectron paramagnetic resonance (EPR) |
| spellingShingle | Z.-H. Zhang M.-Q. Kuang S.-Y. Wu B.-T. Song Investigations of the EPR parameters for the tetrahedral [FeX<sub>4</sub>]<sup>-</sup> clusters in AgX (X=Cl, Br) Condensed Matter Physics crystal-fields and spin Hamiltonians electron paramagnetic resonance (EPR) |
| title | Investigations of the EPR parameters for the tetrahedral [FeX<sub>4</sub>]<sup>-</sup> clusters in AgX (X=Cl, Br) |
| title_full | Investigations of the EPR parameters for the tetrahedral [FeX<sub>4</sub>]<sup>-</sup> clusters in AgX (X=Cl, Br) |
| title_fullStr | Investigations of the EPR parameters for the tetrahedral [FeX<sub>4</sub>]<sup>-</sup> clusters in AgX (X=Cl, Br) |
| title_full_unstemmed | Investigations of the EPR parameters for the tetrahedral [FeX<sub>4</sub>]<sup>-</sup> clusters in AgX (X=Cl, Br) |
| title_short | Investigations of the EPR parameters for the tetrahedral [FeX<sub>4</sub>]<sup>-</sup> clusters in AgX (X=Cl, Br) |
| title_sort | investigations of the epr parameters for the tetrahedral fex sub 4 sub sup sup clusters in agx x cl br |
| topic | crystal-fields and spin Hamiltonians electron paramagnetic resonance (EPR) |
| url | http://dx.doi.org/10.5488/CMP.15.13703 |
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