Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: Mn-2(dpp)(2)(H2O)(2)Cl-4 center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine
文献类型：期刊论文
| 作者 | S. W. Fan ; K. L. Yao ; Z. L. Liu ; Z. W. Wang |
| 刊名 | Solid State Communications
 |
| 出版日期 | 2008 |
| 卷号 | 145期号:7-8页码:364-367 |
| 关键词 | organic magnetic semiconductors ab initio method electronic structure ferromagnetic properties copper(ii) binuclear compounds transition-metal-complexes density-functional theory iron-sulfur clusters organic ferromagnets theoretical-model systems |
| ISSN号 | 0038-1098 |
| 中文摘要 | In order to study the stability and the magnetic properties of the molecule-based magnetic compound [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp = 2, 3-bis(2-pyridyl) pyrazine, we employ the full potential linearized augmented plane-wave method within the generalized gradient approximation (GGA) to calculate the total energy, the magnetic moments and the electronic structure for the title compound. The calculations reveal that the compound [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp = 2,3-bis(2-pyridyl) pyrazine has stable ferromagnetic ground state, and the spin magnetic moment per molecule is about 9.8 mu B, which mainly comes from the Mn. There exists a dominant intra-molecule ferromagnetic interaction through the double chloro-bridge between Mn2+ ions. The total density of states show this compound is a semiconductor. The computation is in agreement with the experiment. (C) 2007 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32737]  |
| 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 | S. W. Fan,K. L. Yao,Z. L. Liu,et al. Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: Mn-2(dpp)(2)(H2O)(2)Cl-4 center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine[J]. Solid State Communications,2008,145(7-8):364-367. |
| APA | S. W. Fan,K. L. Yao,Z. L. Liu,&Z. W. Wang.(2008).Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: Mn-2(dpp)(2)(H2O)(2)Cl-4 center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine.Solid State Communications,145(7-8),364-367. |
| MLA | S. W. Fan,et al."Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: Mn-2(dpp)(2)(H2O)(2)Cl-4 center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine".Solid State Communications 145.7-8(2008):364-367. |
入库方式： OAI收割
来源：金属研究所
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