中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
DOI10.1016/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

浏览0
下载0
收藏0
其他版本

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。