Theoretical study of the electron paramagnetic resonance parameters and local structure for the tetragonal Ir(2+) centre in NaCl

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	Theoretical study of the electron paramagnetic resonance parameters and local structure for the tetragonal Ir(2+) centre in NaCl
	Y. X. Hu ; S. Y. Wu ; X. F. Wang ; P. Xu
刊名	Pramana-Journal of Physics
	2010
卷号	74 期号:4 页码:643-651
关键词	Electron paramagnetic resonance crystal- and ligand-field theory Ir(2+) NaCl transition-metal ions epr spectroscopic investigations atomic screening constants nuclear double-resonance magnetic-resonance superposition model silver-halides spin-resonance scf functions complexes
ISSN号	0304-4289
中文摘要	The electron paramagnetic resonance (EPR) parameters (the g factors, hyperfine structure constants and the superhyperfine parameters) for the tetragonal Ir(2+) centre in NaCl are theoretically investigated from the perturbation formulas of these parameters for a 5d(7) ion in tetragonally elongated octahedra. This impurity centre is attributed to the substitutional [IrCl(6)](4-) cluster on host Na(+) site, associated with the 4% relative elongation along the C (4)-axis due to the Jahn-Teller effect. Despite the ionicity of host NaCl, the [IrCl(6)](4-) cluster still exhibits moderate covalency and then the ligand orbital and spin-orbit coupling contributions should be taken into account. In addition, the theoretical EPR parameters based on the Jahn-Teller elongation show good agreement with the observed values.
原文出处	://WOS:000277147200012
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/31166]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. X. Hu,S. Y. Wu,X. F. Wang,et al. Theoretical study of the electron paramagnetic resonance parameters and local structure for the tetragonal Ir(2+) centre in NaCl[J]. Pramana-Journal of Physics,2010,74(4):643-651.
APA	Y. X. Hu,S. Y. Wu,X. F. Wang,&P. Xu.(2010).Theoretical study of the electron paramagnetic resonance parameters and local structure for the tetragonal Ir(2+) centre in NaCl.Pramana-Journal of Physics,74(4),643-651.
MLA	Y. X. Hu,et al."Theoretical study of the electron paramagnetic resonance parameters and local structure for the tetragonal Ir(2+) centre in NaCl".Pramana-Journal of Physics 74.4(2010):643-651.