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Theoretical investigations of the electronic and magnetic structures for the [CoCl4](2-) cluster in Cs3CoCl5 crystal
Qu, Ting1; Kuang, Xiao-Yu1,2; Li, Yan-Fang1; Chai, Rui-Peng1
Corresponding AuthorKuang, Xiao-Yu(scu_kuang@163.com)
2011-03-10
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume504Issue:4-6Pages:170-174
AbstractOn 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.
Funding OrganizationNational Natural Science Foundation of China
DOI10.1016/j.cplett.2010.12.079
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[10974138] ; National Natural Science Foundation of China[10774103]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000288024000012
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/104879
Collection中国科学院金属研究所
Corresponding AuthorKuang, Xiao-Yu
Affiliation1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
Recommended Citation
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.
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