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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
[1] Kroto H W, Health J R, O'Brien S C, Curl R F, Smalley R E 1985 Nature 318 162
[2] Yuan L F, Yang J L, Deng K, Zhu Q S 2000 J. Phys. Chem. A 104 6666
[3] Krätschmer W, Lamb L D, Fostriopoulos K, Huffman D R 1990 Nature 347 354
[4] Hebard A F, Rosseinsky M J, Haddon R C, Murphy D W, Glarum S H, Palstra T T M, Ramirez A P, Kortan A R 1991 Nature 350 600
[5] Xie R H 1999 Phys. Lett. A 258 51
[6] Cui L F, Huang X, Wang L M, Li J, Wang L S 2007 Angew. Chem. Int. Ed. 46 742
[7] Sun Z M, Xiao H, Li J, Wang L S 2007 J. Am. Chem. Soc. 129 9560
[8] Xu L, Sevov S C 1999 J. Am. Chem. Soc. 121 9245
[9] Ugrinov A, Sevov S C 2002 J. Am. Chem. Soc. 124 10990
[10] Ugrinov A, Sevov S C 2003 Inorg. Chem. 42 5789
[11] Schäfer S, Assadollahzadeh B, Mehring M, Schwerdtfeger P, Schäfer R 2008 J. Phys. Chem. A 112 12312
[12] Kandalam A K, Chen G, Jena P 2008 Appl. Phys. Lett. 92 143109
[13] Matxain J M, Piris M, Formoso E, Mercero J M, Lopez X, Ugalde J M 2007 Chem. Phys. Chem. 8 2096
[14] Chen X, Deng K M, Liu Y Z, Tang C M, Yuan Y B, Tan W S, Wang X 2008 J. Chem. Phys. 129 094301
[15] Tan C L, Cai W, Tian X H 2006 Chin. Phys. 15 2718
[16] Chen X, Peng X, Deng K M, Xiao C Y, Hu F L, Tan W S 2009 Acta Phys. Sin. 58 5370 (in Chinese) [陈宣, 彭霞, 邓开明, 肖传云, 胡凤兰, 谭伟石 2009 58 5370]
[17] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[18] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[19] Alonso J A 2000 Chem. Rev. 100 637
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[1] Kroto H W, Health J R, O'Brien S C, Curl R F, Smalley R E 1985 Nature 318 162
[2] Yuan L F, Yang J L, Deng K, Zhu Q S 2000 J. Phys. Chem. A 104 6666
[3] Krätschmer W, Lamb L D, Fostriopoulos K, Huffman D R 1990 Nature 347 354
[4] Hebard A F, Rosseinsky M J, Haddon R C, Murphy D W, Glarum S H, Palstra T T M, Ramirez A P, Kortan A R 1991 Nature 350 600
[5] Xie R H 1999 Phys. Lett. A 258 51
[6] Cui L F, Huang X, Wang L M, Li J, Wang L S 2007 Angew. Chem. Int. Ed. 46 742
[7] Sun Z M, Xiao H, Li J, Wang L S 2007 J. Am. Chem. Soc. 129 9560
[8] Xu L, Sevov S C 1999 J. Am. Chem. Soc. 121 9245
[9] Ugrinov A, Sevov S C 2002 J. Am. Chem. Soc. 124 10990
[10] Ugrinov A, Sevov S C 2003 Inorg. Chem. 42 5789
[11] Schäfer S, Assadollahzadeh B, Mehring M, Schwerdtfeger P, Schäfer R 2008 J. Phys. Chem. A 112 12312
[12] Kandalam A K, Chen G, Jena P 2008 Appl. Phys. Lett. 92 143109
[13] Matxain J M, Piris M, Formoso E, Mercero J M, Lopez X, Ugalde J M 2007 Chem. Phys. Chem. 8 2096
[14] Chen X, Deng K M, Liu Y Z, Tang C M, Yuan Y B, Tan W S, Wang X 2008 J. Chem. Phys. 129 094301
[15] Tan C L, Cai W, Tian X H 2006 Chin. Phys. 15 2718
[16] Chen X, Peng X, Deng K M, Xiao C Y, Hu F L, Tan W S 2009 Acta Phys. Sin. 58 5370 (in Chinese) [陈宣, 彭霞, 邓开明, 肖传云, 胡凤兰, 谭伟石 2009 58 5370]
[17] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[18] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[19] Alonso J A 2000 Chem. Rev. 100 637
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