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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/10119/10312
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タイトル: | Towards designing Mn_4 molecules with strong intramolecular exchange coupling |
著者: | Nguyen, Anh Tuan Dam, Hieu Chi |
キーワード: | Materials Design Magnetic materials |
発行日: | 2011-03-08 |
出版者: | IOP Publishing Limited |
誌名: | Advances in Natural Sciences: Nanoscience and Nanotechnology |
巻: | 2 |
号: | 1 |
開始ページ: | 015011 |
DOI: | 10.1088/2043-6262/2/1/015011 |
抄録: | Distorted cubane Mn^<4+>Mn^<3+>_3 single-molecule magnets (SMMs) have been studied by first-principles calculations, i.e. [Mn_4L_3X(OAc)_3(dbm)_3] (L=O; X=F, Cl, and Br; dbmH=dibenzoyl-methane). It was shown in our previous paper (Tuan et al 2009 Phys. Chem. Chem. Phys. 11 717) that the ferrimagnetic structure of Mn^<4+>Mn^<3+>_3 SMMs is dominated by π type hybridization between the d_z2 orbitals at the three high-spin Mn^<3+> ions and the t_<2g> orbitals at the Mn^<4+> ion. To design new Mn^<4+>Mn^<3+>_3 molecules having much more stable ferrimagnetic states, one approach is suggested. This involves controlling the Mn^<4+>-L-Mn^<3+> exchange pathways by rational variations in ligands to strengthen the hybridization between the Mn ions. Based on this method, we succeed in designing new distorted cubane Mn^<4+>Mn^<3+>_3 molecules having Mn^<4+>-Mn^<3+> exchange coupling of about 3 times stronger than that of the synthesized Mn^<4+>Mn^<3+>_3 molecules. These results give some hints regarding experimental efforts to synthesize new superior Mn^<4+>Mn^<3+>_3 SMMs. |
Rights: | Copyright (C) 2011 Vietnam Academy of Science & Technology. Anh Tuan Nguyen and Hieu Chi Dam, Advances in Natural Sciences: Nanoscience and Nanotechnology, 2(1), 2011, 015011. http://dx.doi.org/10.1088/2043-6262/2/1/015011 |
URI: | http://hdl.handle.net/10119/10312 |
資料タイプ: | publisher |
出現コレクション: | a10-1. 雑誌掲載論文 (Journal Articles)
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