Studies on the spin-Hamiltonian parameters of CuN(6) clusters and their tetragonal distortions due to Jahn-Teller effect for Cu(2+) in trigonal M(1-propyltetrazole)(6)(BF(4))(2) (M = Zn, Fe) crystals

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	Studies on the spin-Hamiltonian parameters of CuN(6) clusters and their tetragonal distortions due to Jahn-Teller effect for Cu(2+) in trigonal M(1-propyltetrazole)(6)(BF(4))(2) (M = Zn, Fe) crystals
	P. Su; Y. G. Yang; W. Q. Yang; W. C. Zheng
	2010
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	77 期号:5 页码:1088-1091
摘要	This paper reports the theoretical calculations for the anisotropic and isotropic spin-Hamiltonian parameters (g factors and the hyperfine structure constants) of tetragonal CuN(6) octahedral clusters due, respectively, to the static and dynamic Jahn-Teller effects for Cu(2+) ion in the trigonal M(=Zn, Fe) sites of M(1-propyltetrazole)(6)(BF(4))(2) crystals. The calculations are carried out using the high-order perturbation formulas based on a two-mechanism model, in which besides the contributions to spin-Hamiltonian parameters due to the crystal-field mechanism concerning the crystal-field excited states in the extensively used crystal-field theory, the contributions due to charge-transfer mechanism concerning the charge-transfer excited states (which are neglected in the crystal-field theory) are included. The calculated results are in reasonable agreement with the experimental values. From the calculations the tetragonal elongations Delta R= R(parallel to) R(perpendicular to) (where R(parallel to) and R(perpendicular to) denote the Cu-N distances parallel with and perpendicular to the C(4) axis) of CuN(6) octahedral clusters due to Jahn-Teller effect are obtained. The results are discussed. (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[su ping; yang yu-guang; yang wei-qing; zheng wen-chen] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [yang wei-qing] chengdu univ informat & technol, dept opt & elect, chengdu 610225, peoples r china. [zheng wen-chen] chinese acad sci, int ctr mat phys, shenyang 110016, 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 m(1-propyltetrazole)(6)(Bf(4))(2) (m = Zn Crystal- And ligAnd-field Theory Fe) Jahn-teller Effect Cu(2+) Atomic Screening Constants Electron-paramagnetic-res Single-crystal Sulfate Hexahydrate Charge-transfer Scf Functions Epr Ions Field Copper(Ii)
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31453
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	P. Su,Y. G. Yang,W. Q. Yang,et al. Studies on the spin-Hamiltonian parameters of CuN(6) clusters and their tetragonal distortions due to Jahn-Teller effect for Cu(2+) in trigonal M(1-propyltetrazole)(6)(BF(4))(2) (M = Zn, Fe) crystals[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2010,77(5):1088-1091.
APA	P. Su,Y. G. Yang,W. Q. Yang,&W. C. Zheng.(2010).Studies on the spin-Hamiltonian parameters of CuN(6) clusters and their tetragonal distortions due to Jahn-Teller effect for Cu(2+) in trigonal M(1-propyltetrazole)(6)(BF(4))(2) (M = Zn, Fe) crystals.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,77(5),1088-1091.
MLA	P. Su,et al."Studies on the spin-Hamiltonian parameters of CuN(6) clusters and their tetragonal distortions due to Jahn-Teller effect for Cu(2+) in trigonal M(1-propyltetrazole)(6)(BF(4))(2) (M = Zn, Fe) crystals".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 77.5(2010):1088-1091.