Theoretical studies of the local structures and EPR parameters for various Rh2+ centers in AgCl
文献类型：期刊论文
| 作者 | Zhang, Hua-Ming2; Wu, Shao-Yi1,2; Xu, Pei2; Li, Li-Li2 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2010-08-15 |
| 卷号 | 953期号:1-3页码:157-162 |
| 关键词 | Crystal-fields and spin Hamiltonians Electron paramagnetic resonance (EPR) Rh2+ AgCl |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2010.05.021 |
| 通讯作者 | Wu, Shao-Yi(wushaoyi@netease.com) |
| 英文摘要 | The local structures and electron paramagnetic resonance (EPR) parameters (the g factors, the hyperfine structure constants and the superhyperfine parameters) for various Rh2+ centers in AgCl are theoretically studied using the perturbation formulas of these parameters for a 4d(7) ion in tetragonally and orthorhombically distorted octahedra. These defects include the tetragonally and orthorhombically elongated centers at low temperatures (labeled as T-L and O-L) and the tetragonally compressed center at high temperature (labeled as T-H). The centers T-L and O-L are attributed to the substitutional Rh2+ on Ag+ site, associated with none and one next nearest neighbour cation vacancy V-Ag along [1 0 0] (or X) axis, respectively. The ligand octahedron in the orthorhombic center O-L is found to suffer the relative elongation Delta Z(OL) approximate to 0.079 angstrom along [0 01] (or Z) axis due to the Jahn-Teller effect, and the intervening ligand Cl- in the V-Ag and the Rh2+ may experience the inward displacement Delta X approximate to 0.008 angstrom towards the central Rh2*. In the center T-L, the uncompensated [RhCl6](4-) cluster is found to suffer the relative elongation Delta Z(TL) approximate to 0.116 angstrom along [0 0 1] axis due to the Jahn-Teller effect. As for the center T-H, one V-Ag occurs in the next nearest neighbour site along [0 0 1] axis, which may compel the intervening Cl- in the V-Ag and the Rh2+ to shift towards the central Rh2+ by an amount Delta Z(H) approximate to 0.112 angstrom. In the calculations of the superhyperfine parameters, the related molecular orbital coefficients and the ligand unpaired spin densities are determined quantitatively from the cluster approach in a uniform way. The theoretical EPR parameters based on the above local structures show good agreement with the experimental data for all the centers. (C) 2010 Elsevier B.V. All rights reserved. |
| 资助项目 | Support Program for Academic Excellence of UESTC |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000280119000021 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | Support Program for Academic Excellence of UESTC |
| 源URL | [http://ir.imr.ac.cn/handle/321006/103261]  |
| 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.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 2.Univ Elect Sci & Technol China, Inst Appl Phys, Chengdu 610054, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Hua-Ming,Wu, Shao-Yi,Xu, Pei,et al. Theoretical studies of the local structures and EPR parameters for various Rh2+ centers in AgCl[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2010,953(1-3):157-162. |
| APA | Zhang, Hua-Ming,Wu, Shao-Yi,Xu, Pei,&Li, Li-Li.(2010).Theoretical studies of the local structures and EPR parameters for various Rh2+ centers in AgCl.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,953(1-3),157-162. |
| MLA | Zhang, Hua-Ming,et al."Theoretical studies of the local structures and EPR parameters for various Rh2+ centers in AgCl".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 953.1-3(2010):157-162. |
入库方式： OAI收割
来源：金属研究所
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