Investigations of the EPR parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br)
The EPR parameters g factors and the superhyperfine parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a 3d⁵ ion under tetrahedra by considering both the crystal-field and charge transfer contributio...
Збережено в:
| Дата: | 2012 |
|---|---|
| Автори: | , , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2012
|
| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120168 |
| Теги: |
Додати тег
Немає тегів, Будьте першим, хто поставить тег для цього запису!
|
| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Investigations of the EPR parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) / B.-T. Song, S.-Y. Wu, M.-Q. Kuang, Z.-H. Zhang // Condensed Matter Physics. — 2012. — Т. 15, № 1. — С. 13703: 1-8. — Бібліогр.: 35 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
irk-123456789-120168 |
|---|---|
| record_format |
dspace |
| spelling |
irk-123456789-1201682017-06-12T03:03:38Z Investigations of the EPR parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) Song, B.-T. Wu, S.-Y. Kuang, M.-Q. Zhang, Z.-H. The EPR parameters g factors and the superhyperfine parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a 3d⁵ 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 g-shift Δg (=g-gs, where gs≈2.0023 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, npσ and npπ orbitals are quantitatively determined from the related molecular orbital coefficients based on the cluster approach. Параметри g факторiв електронного парамагнiтного резонансу i супертонкi параметри для тетраедральних кластерiв [FeX₄]− у AgX (X = Cl, Br) дослiджуються теоретично, використовуючи теорiю збурень для цих параметрiв для 3d⁵ iона в тетраедрi з врахуванням вкладiв вiд кристалiчного поля i перенесення заряду. Параметри моделi кiлькiсно визначаються з кластерного пiдходу в єдиний спосiб. Вклад у g-зсув 4g (= g −gs , де gs ≈ 2.0023 — значення спiну), отриманий iз врахування зарядового перенесення є протилежний (позитивний) за знаком i набагато бiльший за величиною в порiвняннi з вкладом, отриманим вiд врахування кристалiчного поля. Важливiсть врахування зарядового перенесення зростає з ростом ко-валентностi i коефiцiєнту спiн-орбiтальної взаємодiї лiганди i отже демонструє, що AgCl < AgBr. Густини неспарених спiнiв галогенiв, npσ i npπ орбiталей кiлькiсно визначаються з молекулярних орбiтальних коефiцiєнтiв, що базуються на кластерному пiдходi. 2012 Article Investigations of the EPR parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) / B.-T. Song, S.-Y. Wu, M.-Q. Kuang, Z.-H. Zhang // Condensed Matter Physics. — 2012. — Т. 15, № 1. — С. 13703: 1-8. — Бібліогр.: 35 назв. — англ. 1607-324X PACS: 71.70.Ch, 74.25.Nf, 74.72.Bk DOI:10.5488/CMP.15.13703 arXiv:1204.5996 http://dspace.nbuv.gov.ua/handle/123456789/120168 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
The EPR parameters g factors and the superhyperfine parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a 3d⁵ 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 g-shift Δg (=g-gs, where gs≈2.0023 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, npσ and npπ orbitals are quantitatively determined from the related molecular orbital coefficients based on the cluster approach. |
| format |
Article |
| author |
Song, B.-T. Wu, S.-Y. Kuang, M.-Q. Zhang, Z.-H. |
| spellingShingle |
Song, B.-T. Wu, S.-Y. Kuang, M.-Q. Zhang, Z.-H. Investigations of the EPR parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) Condensed Matter Physics |
| author_facet |
Song, B.-T. Wu, S.-Y. Kuang, M.-Q. Zhang, Z.-H. |
| author_sort |
Song, B.-T. |
| title |
Investigations of the EPR parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) |
| title_short |
Investigations of the EPR parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) |
| title_full |
Investigations of the EPR parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) |
| title_fullStr |
Investigations of the EPR parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) |
| title_full_unstemmed |
Investigations of the EPR parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) |
| title_sort |
investigations of the epr parameters for the tetrahedral [fex₄]- clusters in agx (x=cl, br) |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2012 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120168 |
| citation_txt |
Investigations of the EPR parameters for the tetrahedral [FeX₄]- clusters in AgX (X=Cl, Br) / B.-T. Song, S.-Y. Wu, M.-Q. Kuang, Z.-H. Zhang // Condensed Matter Physics. — 2012. — Т. 15, № 1. — С. 13703: 1-8. — Бібліогр.: 35 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT songbt investigationsoftheeprparametersforthetetrahedralfex4clustersinagxxclbr AT wusy investigationsoftheeprparametersforthetetrahedralfex4clustersinagxxclbr AT kuangmq investigationsoftheeprparametersforthetetrahedralfex4clustersinagxxclbr AT zhangzh investigationsoftheeprparametersforthetetrahedralfex4clustersinagxxclbr |
| first_indexed |
2023-10-18T20:36:23Z |
| last_indexed |
2023-10-18T20:36:23Z |
| _version_ |
1796150634900094976 |