Theoretical calculations of spin-Hamiltonian parameters for CsCdX(3):Ni(2+) (X = Cl, Br) crystals from the two-mechanism model
文献类型：期刊论文
| 作者 | W. Fang ; X. X. Wu ; W. C. Zheng |
| 刊名 | Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
 |
| 出版日期 | 2008 |
| 卷号 | 71期号:3页码:739-742 |
| 关键词 | Electron paramagnetic resonance (EPR) Crystal- and ligand-field theory Charge-transfer mechanism Ni(2+) CsCdX(3) (X = Cl Br) atomic screening constants excited-state resonance-spectra epr parameters scf functions ions spectroscopy vanadium(ii) nickel(ii) absorption |
| ISSN号 | 1386-1425 |
| 中文摘要 | The high-order perturbation formulas of spin-Hamiltonian (SH) parameters (g factors g(||),g(perpendicular to) and zero-field splitting D) for 3d(x) ions in trigonal octahedral sites of crystals are derived considering not only the crystal-field (CF) mechanism, but also the charge-transfer (CT) mechanism (which is neglected in the extensively used CF theory). From these formulas and by considering the suitable impurity-induced local lattice relaxation. the SH parameters of CsCdX(3):Ni(2+) (X = Cl, Br) crystals are calculated. The results are in reasonable agreement with the experimental values. The sign of Q(CT) (Q = Delta g(||). Delta g(perpendicular to) or D. where the g-shift Delta g(i) = g(i) - g(c). g(c) approximate to 2.0023 is the free-electron value) due to CT mechanism is the same as that of the corresponding Q(CF) due to CIF mechanism. The relative importance of CT mechanism (characterized by Q(CT)/Q(CF)) increases with the, increasing atomic number of ligand X. So. for 3d(n) ion clusters in crystals with heavy element ligand ion (e.g., Br(-)), the reasonable explanations of SH parameters should contain the contributions from both CF and CT mechanisms. (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/321006/32741]  |
| 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. Fang,X. X. Wu,W. C. Zheng. Theoretical calculations of spin-Hamiltonian parameters for CsCdX(3):Ni(2+) (X = Cl, Br) crystals from the two-mechanism model[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2008,71(3):739-742. |
| APA | W. Fang,X. X. Wu,&W. C. Zheng.(2008).Theoretical calculations of spin-Hamiltonian parameters for CsCdX(3):Ni(2+) (X = Cl, Br) crystals from the two-mechanism model.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,71(3),739-742. |
| MLA | W. Fang,et al."Theoretical calculations of spin-Hamiltonian parameters for CsCdX(3):Ni(2+) (X = Cl, Br) crystals from the two-mechanism model".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 71.3(2008):739-742. |
入库方式： OAI收割
来源：金属研究所
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