Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh(2+) Centers in NaCl
文献类型：期刊论文
| 作者 | H. M. Zhang ; S. Y. Wu ; P. Xu ; L. L. Li |
| 刊名 | Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences
 |
| 出版日期 | 2010 |
| 卷号 | 65期号:6-7页码:591-598 |
| 关键词 | Crystal-Fields and Spin Hamiltonians Electron Paramagnetic Resonance (EPR) Rh(2+) NaCl transition-metal ions solution-grown nacl epr spectroscopic investigations atomic screening constants nuclear double-resonance jahn-teller ions paramagnetic resonance superposition model crystal-field scf functions |
| ISSN号 | 0932-0784 |
| 中文摘要 | The spin Hamiltonian parameters (the g factors, the hyperfine structure constants, and the superhyperfine parameters) and the local structures for various Rh(2+) 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 Rh(2+) 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 Rh(2+) may undergo the inward dis-placements Delta X approximate to 0.001 and 0.011 angstrom towards Rh(2+), respectively. As for the tetragonal center RTAX, the uncompensated [RhCl(6)](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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/31698]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | H. M. Zhang,S. Y. Wu,P. Xu,et al. Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh(2+) Centers in NaCl[J]. Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,2010,65(6-7):591-598. |
| APA | H. M. Zhang,S. Y. Wu,P. Xu,&L. L. Li.(2010).Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh(2+) Centers in NaCl.Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,65(6-7),591-598. |
| MLA | H. M. Zhang,et al."Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh(2+) 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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