Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh2+ Centers in NaCl

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	Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh2+ Centers in NaCl
	Zhang, Hua-Ming 1; Wu, Shao-Yi 1,2; Xu, Pei 1; Li, Li-Li 1
通讯作者	Wu, Shao-Yi(shaoyi_wu@163.com)
	2010-06-01
发表期刊	ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
ISSN	0932-0784
卷号	65 期号:6-7 页码:591-598
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.
关键词	Crystal-Fields and Spin Hamiltonians Electron Paramagnetic Resonance (EPR) Rh2+ NaCl
资助者	UESTC
收录类别	SCI
语种	英语
资助项目	UESTC
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Multidisciplinary
WOS记录号	WOS:000281524800015
出版者	VERLAG Z NATURFORSCH
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/101463
专题	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.