Acta Optica Sinica, Volume. 33, Issue 11, 1116003(2013)

Theoretical Study of the Structural, Stability and Spectral Properties of Ca2Sin(n=1~9) Clusters

Zhang Shuai*, Zhang Yingying, Zhang Ping, Li Genquan, Lü Linxia, and Lu Cheng
Author Affiliations
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    References(26)

    [1] [1] J Derrien, J Chevrier, V Le Tranh, et al.. Semiconducting silicide-silicon heterostructures: growth, properties and applications [J]. Appl Surf Sci, 1992, 56-58(1): 382-393.

    [2] [2] Y Imai, A Watanabe. Energetics of alkaline-earth metal silicides calculated using a first-principle pseudopotential method [J]. Intermetallics, 2002, 10(4): 333-341.

    [3] [3] H Matsui, M Kuramoto, T Ono, et al.. Growth of Ca2Si layers on Mg2Si/Si(111) substrates [J]. J Cryst Growth, 2002, 237-239(3): 2121-2124.

    [4] [4] H Tatsuoka, N Takagi, S Okaya, et al.. Microstructures of semiconducting silicide layers grown by novel growth techniques [J]. Thin Solid Films, 2004, 461(1): 57-62.

    [5] [5] O Bisi, L Braicovich, C Carbone, et al.. Chemical bond and electronic states in calcium silicides: theory and comparison with synchrotron photoemission [J]. Phys Rev B, 1989, 40(15): 10194-10209.

    [6] [6] C Chemelli, M Sancrotti, L Braicovich, et al.. Empty electronic states of calcium silicides: an inverse-photoemission investigation in the ultraviolet photo range [J]. Phys Rev B, 1989, 40(15): 10210-10217.

    [7] [7] C Wen, T Nonomura, K Isobe, et al.. Effect of Na addition on electric properties of Ca2Si sintered compacts [J]. Mater Sci Eng, 2011, 18(14): 142014.

    [8] [8] D B Migas, L Miglio, V L Shaposhnikov, et al.. Comparative study of structural, electronic and optical properties of Ca2Si, Ca2Ge, Ca2Sn and Ca2Pb [J]. Phys Rev B, 2003, 67(20): 205203.

    [9] [9] Yan Wanjun, Zhou Shiyun, Xie Quan, et al.. First principles study of electronic structure and optical properties for Co-doped β-FeSi2 [J]. Acta Optica Sinica, 2011, 31 (6): 0616003.

    [10] [10] 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] [12] M J Frisch, F R Clemente, G W Trucks, et al.. Gaussian 09 Revision C.01 [CP]. Pittsburgh PA: Gaussian Inc, 2009.

    [13] [13] C Lu, X Y Kuang, Z W Lu, et al.. Determination of structures, stabilities, and electronic properties for bimetallic cesium-doped gold cluster: a density functional theory study [J]. J Phys Chem A, 2011, 115(33): 9273-9281.

    [14] [14] Zhang Xiurong, Li Yang, Yin Lin, et al.. Theory study of polarities and spectrum properties of WnNim(n+m=8) clusters [J]. Acta Physica Sinica, 2013, 62(2): 023601.

    [15] [15] K P Huber, G Herzberg. Constants of Diatomic Molecules [M]. New York: Van Nostrand / Reinhold, 1979.

    [16] [16] T N Kitsopoulos, C J Chick, Y Zhao, et al.. Study of the low-lying electronic states of Si2 and Si-2 using negative ion photodetachment techniques [J]. J Chem Phys, 1991, 95(3): 1441-1448.

    [17] [17] A M Gao, G L Li, Y Chang, et al.. The structures and stabilities of small diarsenic-doped silicon clusters [J]. Inorg Chim Acta, 2011, 367(1): 51-56.

    [18] [18] 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.

    [19] [19] H G Xu, Z G Zhang, Y Feng, et al.. Photoelectron spectroscopy and density-functional study of Sc2Si-n (n=2-6) clusters [J]. Chem Phys Lett, 2010, 498(1-3): 22-26.

    [20] [20] W F Ding, B X Li. A first-principles study of AlnSim-n clusters (m=6,9,10; n≤m) [J]. J Mol Struct: THEOCHEM, 2009, 897(1-3): 129-138.

    [21] [21] P Shao, X Y Kuang, L P Ding, et al.. Density-functional theory study of structures, stabilities, and electronic properties of the Cu2-doped silion clusters: comparison with pure silicon clusters [J]. Physica B: Condensed Matter, 2012, 407(21): 4379-4386.

    [22] [22] Zhang Xiurong, Gao Conghua, Wu Liqing, et al.. The theory study of electronic structures and spectrum properties of WnNim(n+m≤7; m=1,2) clusters [J]. Acta Physica Sinica, 2010, 59(8): 5429-5438.

    [26] [26] Wang Xianwei, Gong Sen, Zhao Gaofeng. The study of growth patterns and spectra properties for alkaline earth Be, Mg, Ca doped P clusters [J]. Journal of Atomic and Molecular Physics, 2009, 26(3): 452-459.

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    Zhang Shuai, Zhang Yingying, Zhang Ping, Li Genquan, Lü Linxia, Lu Cheng. Theoretical Study of the Structural, Stability and Spectral Properties of Ca2Sin(n=1~9) Clusters[J]. Acta Optica Sinica, 2013, 33(11): 1116003

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    Paper Information

    Category: Materials

    Received: May. 3, 2013

    Accepted: --

    Published Online: Sep. 17, 2013

    The Author Email: Shuai Zhang (cug_zhang@163.com)

    DOI:10.3788/aos201333.1116003

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