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中国物理学会期刊

MnxSny(x=2,3,4; y=18,24,30)团簇几何结构的密度泛函研究

CSTR: 32037.14.aps.61.083601

Density functional study on the geometric property of MnxSny(x=2,3,4; y=18,24,30)

CSTR: 32037.14.aps.61.083601
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  • 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.

     

    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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