Investigations of the spin-Hamiltonian parameters and tetragonal distortion due to the Jahn-Teller effect for Cu(H(2)O)(6)(2+) clusters in C(NH(2))(3)Al(SO(4))(2)center dot 6H(2)O: Cu(2+) crystal
文献类型：期刊论文
| 作者 | W. L. Feng ; W. Q. Yang ; W. C. Zheng ; H. G. Liu |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2010 |
| 卷号 | 405期号:8页码:2018-2020 |
| 关键词 | Spin-Hamiltonian parameters Crystal- and ligand-field theory Jahn-Teller effect C(NH(2))(3)Al(SO(4))(2)center dot 6H(2)O: Cu(2+) electron-paramagnetic-resonance aluminum sulfate hexahydrate atomic screening constants single-crystal epr-spectra scf functions field ions temperature systems |
| ISSN号 | 0921-4526 |
| 中文摘要 | When Cu(2+) ion occupies the trigonal Al(3+) (II) site in guanidinium aluminium sulphate hexahydrate (GASH) (C(NH(2))(3)Al(SO(4))(2)center dot 6H(2)O) crystals, the trigonal Al(H(2)O)(6)(3+) octahedron in the host GASH crystal changes to the tetragonally-elongated Cu(H(2)O)(6)(2+) octahedron in the impurity center due to the Jahn-Teller effect. The tetragonal distortion (characterized by Delta R=R(parallel to)-R(perpendicular to), where R(vertical bar) and R(perpendicular to) represent the metal-ligand distances parallel with and perpendicular to the C(4) axis) of this Cu(H(2)O)(6)(2+) cluster is studied by calculating its spin-Hamiltonian parameters (g factors g(parallel to), g(perpendicular to) and hyperfine structure constants A(parallel to) and A(perpendicular to)) from two theoretical methods, the complete diagonalization (of energy matrix) method (CDM) and the perturbation theory method (PTM). Both methods are based on the cluster approach in which the admixture between the d orbitals of 3d(n) ion and the p orbitals of ligand ion is considered. The calculated results show that both methods can be used to calculate the spin-Hamiltonian parameters and to determine the structure of 3d(9) clusters in crystals. These results are discussed. (C) 2010 Elsevier BM. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31104]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | W. L. Feng,W. Q. Yang,W. C. Zheng,et al. Investigations of the spin-Hamiltonian parameters and tetragonal distortion due to the Jahn-Teller effect for Cu(H(2)O)(6)(2+) clusters in C(NH(2))(3)Al(SO(4))(2)center dot 6H(2)O: Cu(2+) crystal[J]. Physica B-Condensed Matter,2010,405(8):2018-2020. |
| APA | W. L. Feng,W. Q. Yang,W. C. Zheng,&H. G. Liu.(2010).Investigations of the spin-Hamiltonian parameters and tetragonal distortion due to the Jahn-Teller effect for Cu(H(2)O)(6)(2+) clusters in C(NH(2))(3)Al(SO(4))(2)center dot 6H(2)O: Cu(2+) crystal.Physica B-Condensed Matter,405(8),2018-2020. |
| MLA | W. L. Feng,et al."Investigations of the spin-Hamiltonian parameters and tetragonal distortion due to the Jahn-Teller effect for Cu(H(2)O)(6)(2+) clusters in C(NH(2))(3)Al(SO(4))(2)center dot 6H(2)O: Cu(2+) crystal".Physica B-Condensed Matter 405.8(2010):2018-2020. |
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来源：金属研究所
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