Defect structure and spin-Hamiltonian parameters for the CuCl64- cluster in the tetragonal RbCdCl3:Cu2+ crystal
文献类型：期刊论文
| 作者 | Mei Yang1; Zheng Wen-Chen1,3; He Lv1,2 |
| 刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 出版日期 | 2009-04-01 |
| 卷号 | 72期号:3页码:515-517 |
| 关键词 | Electron paramagnetic resonance Crystal- and ligand-field theory Defect structure Cu2+ RbCdCl3 |
| ISSN号 | 1386-1425 |
| DOI | 10.1016/j.saa.2008.10.015 |
| 通讯作者 | Zheng Wen-Chen(zhengwc1@163.com) |
| 英文摘要 | 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 CuCl64- cluster in the tetragonal RbCdCl3:Cu2+ 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 CuCl64- Jahn-Teller systems. So, the tetragonal distortion (or defect structure) for the CuCl64- cluster in RbCdCl3:Cu2+ 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 CuCl64- 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. |
| WOS研究方向 | Spectroscopy |
| 语种 | 英语 |
| WOS记录号 | WOS:000263528700011 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://ir.imr.ac.cn/handle/321006/97714]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Zheng Wen-Chen |
| 作者单位 | 1.Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China 2.Zhejiang Normal Univ, Coll Math Phys & Informat Engn, Jinhua 321004, 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 | Mei Yang,Zheng Wen-Chen,He Lv. Defect structure and spin-Hamiltonian parameters for the CuCl64- cluster in the tetragonal RbCdCl3:Cu2+ crystal[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2009,72(3):515-517. |
| APA | Mei Yang,Zheng Wen-Chen,&He Lv.(2009).Defect structure and spin-Hamiltonian parameters for the CuCl64- cluster in the tetragonal RbCdCl3:Cu2+ crystal.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,72(3),515-517. |
| MLA | Mei Yang,et al."Defect structure and spin-Hamiltonian parameters for the CuCl64- cluster in the tetragonal RbCdCl3:Cu2+ 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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