Defect structure and spin-Hamiltonian parameters for the CuCl(6)(4-) cluster in the tetragonal RbCdCl(3):Cu(2+) crystal

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	Defect structure and spin-Hamiltonian parameters for the CuCl(6)(4-) cluster in the tetragonal RbCdCl(3):Cu(2+) crystal
	Y. Mei; W. C. Zheng; L. He
	2009
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	72 期号:3 页码:515-517
摘要	The tetragonal distortion (characterized by R(parallel to) - R(perpendicular to) where R(parallel to) and R(perpendicular to) denote the metal-ligand distances parallel with and perpendicular to the tetragonal axis, respectively) for CuCl(6)(4-) cluster in the tetragonal RbCdCl(3):Cu(2+) crystal is studied by calculating its spin-Hamiltonian (SH) parameters (g factors g(parallel to), g(perpendicular to) and hyperfine structure constants A(parallel to), A(perpendicular to)). The calculations are performed by using the complete high-order perturbation formulas for 3d(9) ions in tetragonal symmetry based on a two-mechanism model, in which both the widely-Used crystal-field (CF) mechanism and the charge-transfer (CT) mechanism (which is omitted in CF theory) are considered. From the calculations, the SH parameters are reasonably explained and the tetragonal distortion R(parallel to) - R(perpendicular to)approximate to 0.14 angstrom is obtained. The distortion is much larger than those caused by the cubic-tetragonal transition phase, but is in the same order as those found in many similar CuCl(6)(4-) Jahn-Teller systems. So, the tetragonal distortion (or defect structure) for the CuCl(6)(4-) cluster in RbCdCl(3):Cu(2+) is due mainly to the Jahn-Teller effect. The relative importance of CT mechanism (characterized by Q(CT)/Q(CF). where Q= Delta gi or A(i)((2)), i =parallel to or perpendicular to) are about 12% and 9% for Q= Delta gi and A(i)((2)) respectively. It appears that for the exact calculations of SH parameters of CuCl(6)(4-) clusters in crystals, the contributions due to both CF and CT mechanisms should be taken into account. (c) 2008 Elsevier B.V. All rights reserved.
部门归属	[mei yang; zheng wen-chen; he lv] 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. [he lv] zhejiang normal univ, coll math phys & informat engn, jinhua 321004, peoples r china.;zheng, wc (reprint author), sichuan univ, dept mat sci, chengdu 610064, peoples r china;zhengwc1@163.com
关键词	Electron Paramagnetic Resonance Crystal- And ligAnd-field Theory Defect Structure Cu(2+) Rbcdcl(3) Atomic Screening Constants Single-crystals Charge-transfer Scf Functions Epr Spectra Systems Phase V4
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32201
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Mei,W. C. Zheng,L. He. Defect structure and spin-Hamiltonian parameters for the CuCl(6)(4-) cluster in the tetragonal RbCdCl(3):Cu(2+) crystal[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2009,72(3):515-517.
APA	Y. Mei,W. C. Zheng,&L. He.(2009).Defect structure and spin-Hamiltonian parameters for the CuCl(6)(4-) cluster in the tetragonal RbCdCl(3):Cu(2+) crystal.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,72(3),515-517.
MLA	Y. Mei,et al."Defect structure and spin-Hamiltonian parameters for the CuCl(6)(4-) cluster in the tetragonal RbCdCl(3):Cu(2+) crystal".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 72.3(2009):515-517.