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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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Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 10974096, 11004107) and the Specialized Research Foundation for the Doctoral Program of Higher Education of China (Grant No. 20103219110032).

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Vol. 61, Issue 8 - 2012-04-20

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