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Theoretical studies of the local structures and EPR parameters for various Rh2+ centers in AgCl
Zhang, Hua-Ming1; Wu, Shao-Yi1,2; Xu, Pei1; Li, Li-Li1
Corresponding AuthorWu, Shao-Yi(wushaoyi@netease.com)
2010-08-15
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume953Issue:1-3Pages:157-162
AbstractThe 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.
KeywordCrystal-fields and spin Hamiltonians Electron paramagnetic resonance (EPR) Rh2+ AgCl
Funding OrganizationSupport Program for Academic Excellence of UESTC
DOI10.1016/j.theochem.2010.05.021
Indexed BySCI
Language英语
Funding ProjectSupport Program for Academic Excellence of UESTC
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000280119000021
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/103262
Collection中国科学院金属研究所
Corresponding AuthorWu, Shao-Yi
Affiliation1.Univ Elect Sci & Technol China, Inst Appl Phys, Chengdu 610054, Peoples R China
2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
Recommended Citation
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.
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