Theoretical investigations of the electronic and magnetic structures for the [CoCl4](2-) cluster in Cs3CoCl5 crystal

doi:10.1016/j.cplett.2010.12.079

IMR OpenIR

	Theoretical investigations of the electronic and magnetic structures for the [CoCl4](2-) cluster in Cs3CoCl5 crystal
	Qu, Ting 1; Kuang, Xiao-Yu 1,2; Li, Yan-Fang 1; Chai, Rui-Peng 1
通讯作者	Kuang, Xiao-Yu(scu_kuang@163.com)
	2011-03-10
发表期刊	CHEMICAL PHYSICS LETTERS
ISSN	0009-2614
卷号	504 期号:4-6 页码:170-174
摘要	On the basis of the complete energy matrices for a d(7) configuration ion in D-2d symmetry ligand-field, the local structure parameter theta = 52.60 degrees for [CoCl4](2-) clusters in Cs3CoCl5 crystal is determined. It is shown that the ligand-field calculation results of theta are associated with the equivalent positions of the effective charges of chlorine ions, which are slightly different from the nuclear positions of chlorine ions theta(0) = 53.0 degrees +/- 0.2 degrees found by X-ray diffraction experiment. This difference means that there exists an obvious polarization effect for the electron clouds of chlorine ions in Cs3CoCl5 crystal. Furthermore, the theoretical g-factors and paramagnetic susceptibility are in agreement with the experimental findings. (C) 2011 Elsevier B.V. All rights reserved.
资助者	National Natural Science Foundation of China
DOI	10.1016/j.cplett.2010.12.079
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[10974138] ; National Natural Science Foundation of China[10774103]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000288024000012
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：5[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/321006/104879
专题	中国科学院金属研究所
通讯作者	Kuang, Xiao-Yu
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Qu, Ting,Kuang, Xiao-Yu,Li, Yan-Fang,et al. Theoretical investigations of the electronic and magnetic structures for the [CoCl4](2-) cluster in Cs3CoCl5 crystal[J]. CHEMICAL PHYSICS LETTERS,2011,504(4-6):170-174.
APA	Qu, Ting,Kuang, Xiao-Yu,Li, Yan-Fang,&Chai, Rui-Peng.(2011).Theoretical investigations of the electronic and magnetic structures for the [CoCl4](2-) cluster in Cs3CoCl5 crystal.CHEMICAL PHYSICS LETTERS,504(4-6),170-174.
MLA	Qu, Ting,et al."Theoretical investigations of the electronic and magnetic structures for the [CoCl4](2-) cluster in Cs3CoCl5 crystal".CHEMICAL PHYSICS LETTERS 504.4-6(2011):170-174.