Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh(2+) Centers in NaCl

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	Investigations on the Spin Hamiltonian Parameters and the Local Structures for Various Rh(2+) Centers in NaCl
	H. M. Zhang; S. Y. Wu; P. Xu; L. L. Li
	2010
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 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.
部门归属	[zhang, hua-ming; wu, shao-yi; xu, pei; li, li-li] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, shao-yi] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;shaoyi_wu@163.com
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
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31698
专题	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.