Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu2+ centers in the calcined catalysts CuO-ZnO

doi:10.5488/CMP.14.23703

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	Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu2+ centers in the calcined catalysts CuO-ZnO
	Zhang, H. M.1,2; Wu, S. Y.1,3; Zhang, Z. H.1
刊名	CONDENSED MATTER PHYSICS
	2011
卷号	14 期号:2 页码:6
关键词	EPR Cu2+ CuO-ZnO defect structures
ISSN号	1607-324X
DOI	10.5488/CMP.14.23703
通讯作者	Zhang, H. M.(huamingzhang66@gmail.com)
英文摘要	The spin Hamiltonian parameters for the two Cu2+ centers A1 and A2 in the calcined catalysts CuO-ZnO are theoretically investigated using the high order perturbation formulas of these parameters for a 3d(9) ion in tetragonally elongated octahedra. In the above formulas, the tetragonal field parameters Ds and Dt are determined from the superposition model, by considering the relative axial elongation of the oxygen octahedron around the Cu2+ due to the Jahn-Teller effect. Based on the calculations, the relative elongation ratios of about 5% and 3% are obtained for the tetragonal Cu2+ centers A1 and A2, respectively. The theoretical spin Hamiltonian parameters are in good agreement with the observed values for both systems. The larger axial elongation in center A1 is ascribed to the more significant low symmetrical (tetragonal) distortion of the Jahn-Teller effect. The local structures characterized by the above axial elongations are discussed.
资助项目	UESTC
WOS研究方向	Physics
语种	英语
出版者	INST CONDENSED MATTER PHYSICS NATL ACAD SCIENCES UKRAINE
WOS记录号	WOS:000292663100011
资助机构	UESTC
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/103859]
专题	金属研究所_中国科学院金属研究所
通讯作者	Zhang, H. M.
作者单位	1.Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China 2.Nanchang Hangkong Univ, Minist Educ, Key Lab Nondestruct Test, Nanchang 330063, 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	Zhang, H. M.,Wu, S. Y.,Zhang, Z. H.. Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu2+ centers in the calcined catalysts CuO-ZnO[J]. CONDENSED MATTER PHYSICS,2011,14(2):6.
APA	Zhang, H. M.,Wu, S. Y.,&Zhang, Z. H..(2011).Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu2+ centers in the calcined catalysts CuO-ZnO.CONDENSED MATTER PHYSICS,14(2),6.
MLA	Zhang, H. M.,et al."Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu2+ centers in the calcined catalysts CuO-ZnO".CONDENSED MATTER PHYSICS 14.2(2011):6.