Characterization of electronic transition energies and trigonal distortion of the (FeO6)(9-) coordination complex in the Al2O3 : Fe3+ system: A simple method for transition-metal ions in a trigonal ligand field
文献类型：期刊论文
| 作者 | X. Y. Kuang ; L. Cheng |
| 刊名 | Journal of Physical Chemistry A
 |
| 出版日期 | 2006 |
| 卷号 | 110期号:39页码:11353-11358 |
| 关键词 | spin-transition paramagnetic-resonance fe3+ crystal spectra sapphire epr alpha-al2o3 relaxation alumina |
| ISSN号 | 1089-5639 |
| 中文摘要 | A theoretical method for studying the inter-relationships between electronic and molecular structure has been proposed on the basis of the complete energy matrices of electron-electron repulsion, the ligand field, and the spin-orbit coupling for the d(5) configuration ion in a trigonal ligand field. As an application, the local distortion structure and temperature dependence of zero-field splitting for Fe3+ ions in the Al2O3: Fe3+ system have been investigated. Our results indicate that the local lattice structure of the (FeO6)(9-) octahedron in the Al2O3: Fe3+ system has an elongated distortion and the value of distortion is associated with the temperature. The elongated distortion may be attributed to the facts that the Fe3+ ion has an obviously larger ionic radius than the Al3+ ion and the Fe3+ ion will push the two oxygen triangles upward and downward, respectively, along the 3-fold axis. By diagonalizing the complete energy matrices, we found that the theoretical results of electronic transition energies and EPR spectra for Fe3+ ions in the Al2O3: Fe3+ system are in good agreement with the experimental findings. Moreover, to understand the detailed physical and chemical properties of the Al2O3, the theoretical values of the zero-field splitting parameters and the corresponding distortion parameters in the range 50 K <= T <= 250 K are reported first. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34288]  |
| 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 | X. Y. Kuang,L. Cheng. Characterization of electronic transition energies and trigonal distortion of the (FeO6)(9-) coordination complex in the Al2O3 : Fe3+ system: A simple method for transition-metal ions in a trigonal ligand field[J]. Journal of Physical Chemistry A,2006,110(39):11353-11358. |
| APA | X. Y. Kuang,&L. Cheng.(2006).Characterization of electronic transition energies and trigonal distortion of the (FeO6)(9-) coordination complex in the Al2O3 : Fe3+ system: A simple method for transition-metal ions in a trigonal ligand field.Journal of Physical Chemistry A,110(39),11353-11358. |
| MLA | X. Y. Kuang,et al."Characterization of electronic transition energies and trigonal distortion of the (FeO6)(9-) coordination complex in the Al2O3 : Fe3+ system: A simple method for transition-metal ions in a trigonal ligand field".Journal of Physical Chemistry A 110.39(2006):11353-11358. |
入库方式： OAI收割
来源：金属研究所
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