• Acta Optica Sinica
  • Vol. 34, Issue 3, 316002 (2014)
Zhang Shuai*, Liu Xuyan, Wang Zhuo, Li Genquan, and Lu Cheng
Author Affiliations
  • [in Chinese]
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    DOI: 10.3788/aos201434.0316002 Cite this Article Set citation alerts
    Zhang Shuai, Liu Xuyan, Wang Zhuo, Li Genquan, Lu Cheng. Density-Functional Theory Study of the Structural, Stability and Spectrum Properties for Mg2Sin (n=1~9) Clusters[J]. Acta Optica Sinica, 2014, 34(3): 316002 Copy Citation Text show less
    References

    [1] Jiang Hongyi, Zhang Lianmeng. Progress in research on Mg-Si based thermoelectric compounds [J]. Materials Review, 2002, 16(3): 20-22.

    [2] Xiong Wei, Qin Xiaofu, Wang Li. Progress in study on Mg2Si intermetailic compound [J]. Materials Review, 2005, 19(6): 4-7.

    [3] E Godlewska, K Mars, R Mania, et al.. Combustion synthesis of Mg2Si [J]. Intermetallics, 2011, 19(12): 1983-1988.

    [4] M J Yang, L M Zhang, Q Shen. Synthesis and sintering of Mg2Si thermoelectric generator by spark plasma sintering [J]. J Wuhan Univ Technol, 2008, 23(6): 870-873.

    [5] S C Zhou, C G Bai. Microwave direct synthesis and thermoelectric properties of Mg2Si by solid-state reaction [J]. T Nonferr Metal Soc, 2011, 21(8): 1785-1789.

    [6] J I Tani, H Kido. Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations [J]. Comput Mater Sci, 2008, 42(3): 531-536.

    [7] M Akasaka, T Iida, A Matsumoto, et al.. The thermoelectric properties of bulk crystalline n- and p-type Mg2Si prepared by the vertical Bridgman method [J]. J Appl Phys, 2008, 104(1): 013703.

    [8] Peng Hua, Wang Chunlei, Li Jichao, et al.. Theoretical investigation of the electronic structure and thermoelectric transport property of Mg2Si [J]. Acta Physica Sinica, 2010, 59(6): 4123-4129.

    [9] Chen Qian, Xie Quan, Yang Chuanghua, et al.. First-principles calculation of electronic structure and optical properties of Mg2Si with doping [J]. Acta Optica Sinica, 2009, 29(1): 229-235.

    [10] Mao Xiaoli, Ge Yixian, Ma Tao, et al.. First-principle of the electronic structure and optical property of LaBr3 under high pressure [J]. Acta Optica Sinica, 2013, 33(2): 0216002.

    [11] Yan Wanjun, Zhou Shiyun, Xie Quan, et al.. Effect of Al doping concentration on electronic and optical properties of CrSi2 [J]. Acta Optica Sinica, 2012, 32(5): 0516003.

    [12] Yan Wanjun, Zhang Chunhong, Gui Fang, et al.. Electronic structure and optical properties of stressed β-FeSi2 [J]. Acta Optica Sinica, 2013, 33(7): 0716001.

    [13] C Lee, W Yang, R G Parr. Development of the colle-salvetti correlation-energy formula into a functional of the electron density [J]. Phys Rev B, 1988, 37(2): 785-789.

    [14] M J Frisch, F R Clemente, G W Trucks, et al.. Gaussian 09 Rev C.01 [CP]. Pittsburgh PA: Gaussian Inc, 2009.

    [15] J Lv, Y C Wang, L Zhu, et al.. Particle-swarm structure prediction on clusters [J]. J Chem Phys, 2012, 137(8): 084104.

    [16] C Lu, M S Miao, Y M Ma. Structural evolution of carbon dioxide under high pressure [J]. J Am Chem Soc, 2013, 135(38): 14167-14171.

    [17] K P Huber, G Herzberg. Constants of Diatomic Molecules [M]. New York: Van Nostrand/Reinhold, 1979. 125-126.

    [18] F Ruette, M Sanchez, R Anez, et al.. Diatomic molecule data for parametric methods [J]. J Mol Struct: THEOCHEM, 2005, 729(1): 19-37.

    [19] C Pouchan, D Bégue, D Y Zhang. Between geometry, stability, and polarizability: density functional theory studies of silicon clusters Sin(n=3~10) [J]. J Chem Phys, 2004, 121(10): 4628-4634.

    [20] F C Chuang, Y Y Hsieh, C C Hsu, et al.. Geometries and stabilities of Ag-doped Sin(n=1~13) clusters: a first-principles study [J]. J Chem Phys, 2007, 127(14): 144313.

    [21] Zhang Xiurong, Gao Conghua, Hong Lingli. Theoretical study of geometrical structures and properties of PtnNim(n+m=6,n、m≠0) clusters [J]. Acta Photonica Sinica, 2009, 38(12): 3109-3115.

    [22] Ma Deming, Shi Wei, Li Enling, et al.. Structure and photoelectron energy spectrum of Ga2Asn ion clusters [J]. Acta Optica Sinica, 2009, 29(4): 1032-1037.

    [23] Li Enling, Ma Deming, Liu Mancang, et al.. Structure and photoelectron energy spectrum of Ga2Asn ion clusters [J]. Acta Optica Sinica, 2009, 29(12): 3248-3254.

    [24] Zhang Xiurong, Gao Conghua, Wu Liqing, et al.. The theory study of electronic structures and spectram properties of WnNim(n+m≤7; m=1,2) clusters [J]. Acta Physica Sinica, 2010, 59(8): 5429-5438.

    [25] Zhang Xiurong, Li Yang, Yin Lin, et al.. Theoretical study on polarities and spectram properties of WnNim(n+m=8) clusters [J]. Acta Physica Sinica, 2013, 62(2): 023601.

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    Zhang Shuai, Liu Xuyan, Wang Zhuo, Li Genquan, Lu Cheng. Density-Functional Theory Study of the Structural, Stability and Spectrum Properties for Mg2Sin (n=1~9) Clusters[J]. Acta Optica Sinica, 2014, 34(3): 316002
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