| 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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MedLine Citation:
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PMID: 17004746 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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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 d5 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 <or= T <or= 250 K are reported first. |
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Authors:
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Kuang Xiao-Yu; Lu Cheng |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: 110 ISSN: 1089-5639 ISO Abbreviation: J Phys Chem A Publication Date: 2006 Oct |
Date Detail:
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Created Date: 2006-09-28 Completed Date: 2007-11-05 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: United States |
Other Details:
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Languages: eng Pagination: 11353-8 Citation Subset: - |
Affiliation:
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Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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