Spin-Hamiltonian parameters and tetragonal distortion due to the Jahn-Teller effect for Cu2+centres in trigonal Zn(BrO3)center dot 6H2O crystal

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	Spin-Hamiltonian parameters and tetragonal distortion due to the Jahn-Teller effect for Cu2+centres in trigonal Zn(BrO3)center dot 6H2O crystal
	W. L. Feng; L. He; W. Q. Yang; W. C. Zheng
	2009
发表期刊	Molecular Physics
ISSN	0026-8976
卷号	107 期号:21 页码:2293-2297
摘要	The spin-Hamiltonian parameters (g factors g//, g perpendicular to and hyperfine structure constants 65A// and 65A perpendicular to) for the tetragonal Cu2+ centres in trigonal Zn(BrO3)center dot 6H2O crystal are calculated from the complete diagonalization (of energy matrix) method (CDM) based on the cluster approach. In the CDM, the Zeeman and hyperfine interaction terms are added to the Hamiltonian in the conventional CDM and the contributions to the spin-Hamiltonian parameters from both the spin-orbit coupling parameter of central d9 ion and that of ligand ion are included. The calculated spin-Hamiltonian parameters of Zn(BrO3)center dot 6H2O: Cu2+ show good agreement with the experimental values and the tetragonal elongation (characterized by R=R// - R perpendicular to, where R// and R perpendicular to represent the metal-ligand distances parallel with and perpendicular to the C4 axis) due to the static Jahn-Teller effect is obtained from the calculations. The results are discussed.
部门归属	[feng, wen-lin] chongqing univ technol, dept appl phys, chongqing 400054, peoples r china. [he, lv] zhejiang normal univ, dept phys, jinhua 321004, peoples r china. [yang, wei-qing] chengdu univ informat technol, dept opt & elect, chengdu 610225, peoples r china. [he, lv; yang, wei-qing; zheng, wen-chen] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [zheng, wen-chen] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;feng, wl (reprint author), chongqing univ technol, dept appl phys, chongqing 400054, peoples r china, peoples r china;wenlinfeng@126.com
关键词	Electron Paramagnetic Resonance Crystal- And ligAnd-field Theory Jahn-teller Effect Defect Structure Cu2++ Zn(Bro3)Center Dot 6h2o Atomic Screening Constants Zinc Bromate Hexahydrate Scf Functions Epr Field Ions Spectrum Systems Cu2++
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WOS记录号	WOS:000271812400009
引用统计	被引频次：14[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/321006/31901
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. L. Feng,L. He,W. Q. Yang,et al. Spin-Hamiltonian parameters and tetragonal distortion due to the Jahn-Teller effect for Cu2+centres in trigonal Zn(BrO3)center dot 6H2O crystal[J]. Molecular Physics,2009,107(21):2293-2297.
APA	W. L. Feng,L. He,W. Q. Yang,&W. C. Zheng.(2009).Spin-Hamiltonian parameters and tetragonal distortion due to the Jahn-Teller effect for Cu2+centres in trigonal Zn(BrO3)center dot 6H2O crystal.Molecular Physics,107(21),2293-2297.
MLA	W. L. Feng,et al."Spin-Hamiltonian parameters and tetragonal distortion due to the Jahn-Teller effect for Cu2+centres in trigonal Zn(BrO3)center dot 6H2O crystal".Molecular Physics 107.21(2009):2293-2297.