Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh2+ Centers in NaCl
文献类型：期刊论文
| 作者 | Zhang, Hua-Ming1; Wu, Shao-Yi1,2; Xu, Pei1; Li, Li-Li1 |
| 刊名 | ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
 |
| 出版日期 | 2010-06-01 |
| 卷号 | 65期号:6-7页码:591-598 |
| 关键词 | Crystal-Fields and Spin Hamiltonians Electron Paramagnetic Resonance (EPR) Rh2+ NaCl |
| ISSN号 | 0932-0784 |
| 通讯作者 | Wu, Shao-Yi(shaoyi_wu@163.com) |
| 英文摘要 | The spin Hamiltonian parameters (the g factors, the hyperfine structure constants, and the superhyperfine parameters) and the local structures for various Rh2+ centers OI, OII, and RTAX in NaCl are theoretically investigated from the perturbation formulas of these parameters for a 4d(7) ion in tetragonally and orthorhombically elongated octahedra. The related molecular orbital coefficients and the ligand unpaired spin densities are determined quantitatively from the cluster approach in a uniform way. The centers OI, OII (orthorhombic) or RTAX (tetragonal) are attributed to the substitutional Rh2+ on Na+ site, associated with two, one or none next nearest neighbour cation vacancies V-Na along [100] (or [010]) axis, respectively. The ligand octahedra in the orthorhombic centers OI and OII are found to suffer the relative elongations Delta Z approximate to 0.071 and 0.068 angstrom along the [001] axis due to the Jahn-Teller effect, and the intervening ligand(s) in the V-Na and the Rh2+ may undergo the inward dis-placements Delta X approximate to 0.001 and 0.011 angstrom towards Rh2+, respectively. As for the tetragonal center RTAX, the uncompensated [RhCl6](4-) cluster is found to experience the relative elongation Delta Z approximate to 0.067 angstrom along the [001] axis of the Jahn-Teller nature. The calculated spin Hamiltonian parameters based on the above local structures show good agreement with the observed values for all the centers. |
| 资助项目 | UESTC |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000281524800015 |
| 出版者 | VERLAG Z NATURFORSCH |
| 资助机构 | UESTC |
| 源URL | [http://ir.imr.ac.cn/handle/321006/101461]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Wu, Shao-Yi |
| 作者单位 | 1.Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Hua-Ming,Wu, Shao-Yi,Xu, Pei,et al. Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh2+ Centers in NaCl[J]. ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES,2010,65(6-7):591-598. |
| APA | Zhang, Hua-Ming,Wu, Shao-Yi,Xu, Pei,&Li, Li-Li.(2010).Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh2+ Centers in NaCl.ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES,65(6-7),591-598. |
| MLA | Zhang, Hua-Ming,et al."Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh2+ Centers in NaCl".ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES 65.6-7(2010):591-598. |
入库方式： OAI收割
来源：金属研究所
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