Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu(2+) centers in the calcined catalysts CuO-ZnO

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	Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu(2+) centers in the calcined catalysts CuO-ZnO
	H. M. Zhang; S. Y. Wu; Z. H. Zhang
	2011
发表期刊	Condensed Matter Physics
ISSN	1607-324X
卷号	14 期号:2
摘要	The spin Hamiltonian parameters for the two Cu(2+) 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 Cu(2+) due to the Jahn-Teller effect. Based on the calculations, the relative elongation ratios of about 5% and 3% are obtained for the tetragonal Cu(2+) 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.
部门归属	[zhang, h. m.; wu, s. y.; zhang, z. h.] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [zhang, h. m.] nanchang hangkong univ, minist educ, key lab nondestruct test, nanchang 330063, peoples r china. [wu, s. y.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zhang, hm (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;huamingzhang66@gmail.com
关键词	Epr Cu(2+) Cuo-zno Defect Structures Temperature Methanol Synthesis Electron-paramagnetic-res Crystals Absorption Resonance Copper State Ions
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30883
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. M. Zhang,S. Y. Wu,Z. H. Zhang. Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu(2+) centers in the calcined catalysts CuO-ZnO[J]. Condensed Matter Physics,2011,14(2).
APA	H. M. Zhang,S. Y. Wu,&Z. H. Zhang.(2011).Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu(2+) centers in the calcined catalysts CuO-ZnO.Condensed Matter Physics,14(2).
MLA	H. M. Zhang,et al."Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu(2+) centers in the calcined catalysts CuO-ZnO".Condensed Matter Physics 14.2(2011).