| Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped (MgO)n (n=2～10) Clusters |
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| 引用本文： | 王鹏,杨明霞,张胜利,黄世萍,田辉平.Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped (MgO)n (n=2～10) Clusters[J].化学物理学报,2013,26(1):35-42. |
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| 作者姓名： | 王鹏 杨明霞 张胜利 黄世萍 田辉平 |
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| 作者单位： | 中国石油化工科学研究院，北京100083;北京化工大学有机无机复合材料国家重点实验室，北京100029;北京化工大学有机无机复合材料国家重点实验室，北京100029;北京化工大学有机无机复合材料国家重点实验室，北京100029;中国石油化工科学研究院，北京100083 |
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| 基金项目： | This work is supported by the National Natu-ral Science Foundation of China (No.21076007) and the National Basic Research Program of China(No.2010CB732301), and “Chemical Cloud Comput-ing” of Beijing University of Chemical Technology. |
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| 摘 要： | 利用密度泛函理论方法优化了纯的和Mn原子掺杂的(MgO)n (n=2～10)团簇的几何结构. 在Mn原子掺杂的氧化镁结构中， 获得了一系列的同分异构体和与之相对应的总能量.MnMgn-1On(n=2～10)的几何构型显示Mn原子优先取代低配位的Mg原子. 结构稳定性分析表明，除了(MgO)10团簇外，其它纯的和掺杂结构的平均结合能均随着团簇的增大而增强. MnMgn-1On团簇的二阶能量差结果表明MnMg5O6和MnMg8O9比相邻的团簇表现出更高的相对稳定性. 除了MnMgO2团簇的磁矩为3.00 μB外，其它掺杂结构的磁矩均为5 μB左右. 它们的磁性主要受电荷转移大小、原子在结构中的位置以及结构尺寸所影响.
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| 关 键 词： | 密度泛函理论，MnMgn-1On团簇，电子性质，磁性 |
| 收稿时间： | 2012/10/16 0:00:00 |
Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped (MgO)n (n=2-10) Clusters |
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| Peng Wang,Ming-xia Yang,Sheng-li Zhang,Shi-ping Huang and Hui-ping Tian.Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped (MgO)n (n=2-10) Clusters[J].Chinese Journal of Chemical Physics,2013,26(1):35-42. |
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| Authors: | Peng Wang Ming-xia Yang Sheng-li Zhang Shi-ping Huang and Hui-ping Tian |
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| Institution: | Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China;Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Compos-ites, Beijing University of Chemical Technology, Beijing 100029, China;Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Compos-ites, Beijing University of Chemical Technology, Beijing 100029, China;Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Compos-ites, Beijing University of Chemical Technology, Beijing 100029, China;Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China |
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| Abstract: | |
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| Keywords: | Density functional theory MnMgn-1On cluster Electronic property Magnetic property |
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