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

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	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
	X. Y. Kuang; L. Cheng
	2006
发表期刊	Journal of Physical Chemistry A
ISSN	1089-5639
卷号	110 期号:39 页码:11353-11358
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.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;palc@163.com
关键词	Spin-transition Paramagnetic-resonance Fe3++ Crystal Spectra Sapphire Epr Alpha-al2o3 Relaxation Alumina
URL	查看原文
WOS记录号	WOS:000240825800018
引用统计	被引频次：7[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34288
专题	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.