Defect structure and spin-Hamiltonian parameters for the CuCl(6)(4-) cluster in the tetragonal RbCdCl(3):Cu(2+) crystal
文献类型：期刊论文
| 作者 | Y. Mei ; W. C. Zheng ; L. He |
| 刊名 | Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
 |
| 出版日期 | 2009 |
| 卷号 | 72期号:3页码:515-517 |
| 关键词 | Electron paramagnetic resonance Crystal- and ligand-field theory Defect structure Cu(2+) RbCdCl(3) atomic screening constants single-crystals charge-transfer scf functions epr spectra systems phase v4 |
| ISSN号 | 1386-1425 |
| 中文摘要 | The tetragonal distortion (characterized by R(parallel to) - R(perpendicular to) where R(parallel to) and R(perpendicular to) denote the metal-ligand distances parallel with and perpendicular to the tetragonal axis, respectively) for CuCl(6)(4-) cluster in the tetragonal RbCdCl(3):Cu(2+) crystal is studied by calculating its spin-Hamiltonian (SH) parameters (g factors g(parallel to), g(perpendicular to) and hyperfine structure constants A(parallel to), A(perpendicular to)). The calculations are performed by using the complete high-order perturbation formulas for 3d(9) ions in tetragonal symmetry based on a two-mechanism model, in which both the widely-Used crystal-field (CF) mechanism and the charge-transfer (CT) mechanism (which is omitted in CF theory) are considered. From the calculations, the SH parameters are reasonably explained and the tetragonal distortion R(parallel to) - R(perpendicular to)approximate to 0.14 angstrom is obtained. The distortion is much larger than those caused by the cubic-tetragonal transition phase, but is in the same order as those found in many similar CuCl(6)(4-) Jahn-Teller systems. So, the tetragonal distortion (or defect structure) for the CuCl(6)(4-) cluster in RbCdCl(3):Cu(2+) is due mainly to the Jahn-Teller effect. The relative importance of CT mechanism (characterized by Q(CT)/Q(CF). where Q= Delta gi or A(i)((2)), i =parallel to or perpendicular to) are about 12% and 9% for Q= Delta gi and A(i)((2)) respectively. It appears that for the exact calculations of SH parameters of CuCl(6)(4-) clusters in crystals, the contributions due to both CF and CT mechanisms should be taken into account. (c) 2008 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32201]  |
| 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 | Y. Mei,W. C. Zheng,L. He. Defect structure and spin-Hamiltonian parameters for the CuCl(6)(4-) cluster in the tetragonal RbCdCl(3):Cu(2+) crystal[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2009,72(3):515-517. |
| APA | Y. Mei,W. C. Zheng,&L. He.(2009).Defect structure and spin-Hamiltonian parameters for the CuCl(6)(4-) cluster in the tetragonal RbCdCl(3):Cu(2+) crystal.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,72(3),515-517. |
| MLA | Y. Mei,et al."Defect structure and spin-Hamiltonian parameters for the CuCl(6)(4-) cluster in the tetragonal RbCdCl(3):Cu(2+) crystal".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 72.3(2009):515-517. |
入库方式： OAI收割
来源：金属研究所
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