| MnxSny(x=2,3,4; y=18,24,30)团簇几何结构的密度泛函研究 |
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| 引用本文： | 陈宣,袁勇波,邓开明,肖传云,陆瑞锋,阚二军.MnxSny(x=2,3,4; y=18,24,30)团簇几何结构的密度泛函研究[J].物理学报,2012,61(8):83601-083601. |
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| 作者姓名： | 陈宣 袁勇波 邓开明 肖传云 陆瑞锋 阚二军 |
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| 作者单位： | 1. 南京理工大学理学院,南京210094／解放军理工大学理学院,南京211101
2. 南京理工大学理学院,南京,210094 |
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| 基金项目： | 国家自然科学基金(批准号: 10974096, 11004107)和高等学校博士学科点专项 科研基金(批准号: 20103219110032)资助的课题. |
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| 摘 要： | 采用密度泛函方法,研究了MnxSny(x=2,3,4; y=18,24,30)团簇的几何结构. 发现MnxSn6x+6(x=2,3,4)倾向于形成 Mn 原子内掺入D3d Sn团簇单笼结构,即Mn2Sn18, Mn3Sn24 和Mn4Sn30.而MnxSn6x+12(x=2,3)则倾向于形成由两个小笼连接 而成的双笼结构,即MnSn12-MnSn12 和MnSn12-Mn2Sn18.因此,可望通过控制掺杂Mn 原子的数量来组装成不同结构的MnxSny一维纳米线.
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| 关 键 词： | MnxSny团簇 密度泛函理论 纳米线 |
| 收稿时间： | 2011-06-30 |
Density functional study on the geometric property of MnxSny(x=2,3,4; y=18,24,30) |
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| Chen Xuan,Yuan Yong-Bo,Deng Kai-Ming,Xiao Chuan-Yun,Lu Rui-Feng,Kan Er-Jun.Density functional study on the geometric property of MnxSny(x=2,3,4; y=18,24,30)[J].Acta Physica Sinica,2012,61(8):83601-083601. |
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| Authors: | Chen Xuan Yuan Yong-Bo Deng Kai-Ming Xiao Chuan-Yun Lu Rui-Feng Kan Er-Jun |
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| Institution: | 1. School of Science, Nanjing University of Science and Technology, Nanjing 210094, China;2. School of Science, University of Science and Technology of People's Liberation Army, Nanjing 211101, China |
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| Abstract: | The geometric structures of the MnxSny (x=2,3,4; y=18,24,30) clusters are studied using the density functional theory method. The geometric optimization shows that the favourite structures of MnxSn6x+6 (x=2,3,4) are D3d single-cage structures which encapsulate Mn atoms, i.e. Mn2Sn18, Mn3Sn24 and Mn4Sn30.However the favourite structures of MnxSn6x+12 (x=2,3) are two-cage structures, i.e. MnSn12-MnSn12 and MnSn12-Mn2Sn18.Thus, it is promising to form new one-dimensional nonawires of MnxSny heterostructures by controlling the number of Mn atoms. |
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| Keywords: | MnxSny cluster density functional theory nanowire |
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