Theoretical studies of the spin Hamiltonian parameters and local structures for Cs3CoX5 (X = Cl, Br)

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	Theoretical studies of the spin Hamiltonian parameters and local structures for Cs3CoX5 (X = Cl, Br)
	S. Y. Wu; H. N. Dong; X. Y. Gaa
	2006
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	63 期号:3 页码:749-753
摘要	The spin Hamiltonian (SH) parameters (zero-field splitting D and anisotropic g factors g(parallel to) and g(perpendicular to)) and local structures for Cs3COX5 (X = Cl, Br) are theoretically studied from the perturbation formulas of the SH parameters for a 3d(7) ion in tetragonally distorted tetrahedra based on the cluster approach. In these formulas, both the contributions from the crystal-field (CF) mechanism and those from the charge-transfer (CT) mechanism are taken into account. It is found that the [COX4](2-) clusters are slightly elongated and the tetragonal distortion angles Delta theta(=theta-theta(0), where theta(0) approximate to 54.74 degrees is the bonding angle related to the C-4-axis in regular tetrahedra) are about -1.68 degrees and -1.71 degrees for X = Cl and Br, respectively. The calculated SH parameters as well as the effective magnetic moments based on the above angles are in reasonable agreement with the observed values. From the studies, the importance of the contributions to the SH parameters from the CT mechanism increases with increasing the spin-orbit coupling coefficient of the ligand, i.e., Cl- < Br-. The results are compared with those obtained from the conventional crystal-field model in the previous works. (c) 2005 Elsevier B.V. All rights reserved.
部门归属	univ elect sci & technol china, dept appl phys, coll phys elect, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. chongqing univ posts & telecommun, coll elect engn, chongqing 400065, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, coll phys elect, chengdu 610054, peoples r china;wushaoyi@netease.com
关键词	Crystal-fields And Spin Hamiltonians Cs3cox5 (x = Cl Electron Paramagnetic Resonance Br) (Epr) Co2++ Polarized Neutron-diffraction Ensemble-representable Densities Atomic Screening Constants Magnetic-structure Factors Superposition Model Crystal-structure Optical Spectra Ground-states Scf Functions Cocl42 Ion
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WOS记录号	WOS:000235637000034
引用统计	被引频次：4[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/321006/34574
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,H. N. Dong,X. Y. Gaa. Theoretical studies of the spin Hamiltonian parameters and local structures for Cs3CoX5 (X = Cl, Br)[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2006,63(3):749-753.
APA	S. Y. Wu,H. N. Dong,&X. Y. Gaa.(2006).Theoretical studies of the spin Hamiltonian parameters and local structures for Cs3CoX5 (X = Cl, Br).Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,63(3),749-753.
MLA	S. Y. Wu,et al."Theoretical studies of the spin Hamiltonian parameters and local structures for Cs3CoX5 (X = Cl, Br)".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 63.3(2006):749-753.