Studies on the spin-Hamiltonian parameters of CuN6 clusters and their tetragonal distortions due to Jahn-Teller effect for Cu2+ in trigonal M(1-propyltetrazole)(6)(BF4)(2) (M = Zn, Fe) crystals

doi:10.1016/j.saa.2010.08.080

IMR OpenIR

	Studies on the spin-Hamiltonian parameters of CuN6 clusters and their tetragonal distortions due to Jahn-Teller effect for Cu2+ in trigonal M(1-propyltetrazole)(6)(BF4)(2) (M = Zn, Fe) crystals
	Su Ping 1; Yang Yu-Guang 1; Yang Wei-Qing 1,2; Zheng Wen-Chen 1,3
通讯作者	Zheng Wen-Chen(zhengwc1@163.com)
	2010-12-01
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 CuN6 octahedral clusters due, respectively, to the static and dynamic Jahn-Teller effects for Cu2+ ion in the trigonal M(=Zn, Fe) sites of M(1-propyltetrazole)(6)(BF4)(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 CuN6 octahedral clusters due to Jahn-Teller effect are obtained. The results are discussed. (C) 2010 Elsevier B.V. All rights reserved.
关键词	Electron paramagnetic resonance Crystal- and ligand-field theory Jahn-Teller effect M(1-propyltetrazole)(6)(BF4)(2) (M = Zn, Fe) Cu2+
DOI	10.1016/j.saa.2010.08.080
收录类别	SCI
语种	英语
WOS研究方向	Spectroscopy
WOS类目	Spectroscopy
WOS记录号	WOS:000284971600028
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：6[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/321006/100862
专题	中国科学院金属研究所
通讯作者	Zheng Wen-Chen
作者单位	1.Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China 2.Chengdu Univ Informat & Technol, Dept Opt & Elect, Chengdu 610225, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Su Ping,Yang Yu-Guang,Yang Wei-Qing,et al. Studies on the spin-Hamiltonian parameters of CuN6 clusters and their tetragonal distortions due to Jahn-Teller effect for Cu2+ in trigonal M(1-propyltetrazole)(6)(BF4)(2) (M = Zn, Fe) crystals[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2010,77(5):1088-1091.
APA	Su Ping,Yang Yu-Guang,Yang Wei-Qing,&Zheng Wen-Chen.(2010).Studies on the spin-Hamiltonian parameters of CuN6 clusters and their tetragonal distortions due to Jahn-Teller effect for Cu2+ in trigonal M(1-propyltetrazole)(6)(BF4)(2) (M = Zn, Fe) crystals.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,77(5),1088-1091.
MLA	Su Ping,et al."Studies on the spin-Hamiltonian parameters of CuN6 clusters and their tetragonal distortions due to Jahn-Teller effect for Cu2+ in trigonal M(1-propyltetrazole)(6)(BF4)(2) (M = Zn, Fe) crystals".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 77.5(2010):1088-1091.