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このアイテムの引用には次の識別子を使用してください:
http://hdl.handle.net/10119/4547
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| タイトル: | Electronic structure and magnetic properties of small manganese oxide clusters |
| 著者: | Joon Han, Myung
Ozaki, Hirokazu
Yu, Jaejun |
| 発行日: | 2005-07-28 |
| 出版者: | American Institute of Physics |
| 誌名: | Journal of Chemical Physics |
| 巻: | 123 |
| 号: | 3 |
| 開始ページ: | 034306-1 |
| 終了ページ: | 034306-5 |
| DOI: | 10.1063/1.1953387 |
| 抄録: | To investigate the electronic structure and magnetic properties of manganese oxide clusters, we carried out first-principles electronic structure calculations for small MnO clusters. Among various structural and magnetic configurations of the clusters, the bulklike [111]-antiferromagnetic ordering is found to be favored energetically, while the surface atoms of the clusters exhibit interesting electronic and magnetic characteristics which are different from their bulk ones. The distinct features of the surface atoms are mainly attributed to the reduction of Mn coordination numbers and the bond-length contractions in the clusters, which may serve as a key factor for the understanding of physical and chemical properties of magnetic oxide nanoparticles. |
| Rights: | Copyright 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in M. J. Han, T. Ozaki, and J. Yu, Journal of Chemical Physics, 123(3), 034306 (2005) and may be found at http://link.aip.org/link/?JCPSA6/123/034306/1 |
| URI: | http://hdl.handle.net/10119/4547 |
| 資料タイプ: | publisher |
| 出現コレクション: | z4-10-1. 雑誌掲載論文 (Journal Articles)
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