Theoretical Studies of the Spin Hamiltonian Parameters and Local Structures for the Two Tetragonal Cu(2+) Centers in Ca(OH)(2)

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	Theoretical Studies of the Spin Hamiltonian Parameters and Local Structures for the Two Tetragonal Cu(2+) Centers in Ca(OH)(2)
	H. M. Zhang; S. Y. Wu; Z. H. Zhang
	2011
发表期刊	Acta Physica Polonica A
ISSN	0587-4246
卷号	120 期号:3 页码:507-511
摘要	The spin Hamiltonian parameters (g factors g(parallel to), g(perpendicular to) and the hyperfine structure constants A(parallel to), A(perpendicular to)) and the local structures for the two tetragonal Cu(2+) centers I and II in Ca(OH)(2) are theoretically studied from the perturbation formulae of these parameters for a 3d(9) ion under tetragonally elongated octahedra. The [Cu(OH)(6)](4-) clusters on the substitutional Ca(2+) site are found to suffer the relative elongations by about 0.083 angstrom and 0.065 angstrom for centers I and II, respectively, along the C(4) axis due to the Jahn-Teller effect. The above etragonal elongations may entirely depress the original trigonal distortion of the host Ca(2+) site in Ca(OH)(2). The calculated spin Hamiltonian parameters based on the above Jahn-Teller elongations show good agreement with the experimental results. The EPR spectra and the local structures for the two centers are compared with one another.
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, key lab nondestruct test, minist educ, 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	Electron-paramagnetic-resonance Superposition Model Cr3++ Ions Epr Crystals Portlandite Spectrum Esr
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30881
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 and Local Structures for the Two Tetragonal Cu(2+) Centers in Ca(OH)(2)[J]. Acta Physica Polonica A,2011,120(3):507-511.
APA	H. M. Zhang,S. Y. Wu,&Z. H. Zhang.(2011).Theoretical Studies of the Spin Hamiltonian Parameters and Local Structures for the Two Tetragonal Cu(2+) Centers in Ca(OH)(2).Acta Physica Polonica A,120(3),507-511.
MLA	H. M. Zhang,et al."Theoretical Studies of the Spin Hamiltonian Parameters and Local Structures for the Two Tetragonal Cu(2+) Centers in Ca(OH)(2)".Acta Physica Polonica A 120.3(2011):507-511.