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Geometric structure and electronic characteristics of NaBn (n=19) clusters

Ruan Wen Xie An-Dong Yu Xiao-Guang Wu Dong-Lan

Geometric structure and electronic characteristics of NaBn (n=19) clusters

Ruan Wen, Xie An-Dong, Yu Xiao-Guang, Wu Dong-Lan
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  • The geometric configurations, electronic structures, vibrational frequencies, and average binding energies of NaBn(n=19) clusters are studied using the B3LYP DFT method at 6-311+G(d) level. The stabilities of the ground states of NaBn(n=19) clusters are analysized by means of energy gaps, and secondary energy differences between the ground state structures. And the polarizations are studied.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 10965002, 30960031), the Science Foundation of Education Committee of Jiangxi Province, China (Grant Nos. Gjj10540 and GJJ11540), and the Doctoral Startup Fund of Jingguangshang University.
    [1]

    Quandt A, Boustani I 2005 Chem Phys Chem 6 2001

    [2]

    Atis M, Ozdogan C Guvenc Z B 2007 Int. J. Quantum Chem. 107 729

    [3]

    Yang Z, Yan Y L, Zhao WJ, Lei X L, Ge G X, Luo Y H 2007 Acta Phys. Sin 56 2590 (in Chinese) [杨致, 闫玉丽, 赵文杰, 雷雪玲, 葛桂贤, 罗有华 2007 物理学报 56 2590]

    [4]

    Ma WJ, Wang Y B, Zhang J, Wu H S 2007 Acta Phys. Chim. Sin. 23 169 (in Chinese) [马文瑾, 王艳宾, 张静, 武海顺 2007 物理化学学报 23 169]

    [5]

    Lei X L, Zhu H J, Ge G X, Wang X M, Luo Y H 2008 Acta Phys. Sin. 59 5491 (in Chinese) [雷雪玲, 祝恒江, 葛桂贤, 王先明, 罗有华 2008 物理学报 59 5491]

    [6]

    Yao J G, Wang X W, Wang Y X 2008 Chemical Physics 351 1

    [7]

    Liu X, Zhao G F, Guo L J, Jing Q, Luo Y H 2007 Phys. Rev. A 75 063201

    [8]

    Zhang W Q, Zhang X F, Gao Y H, Jin X G 2009 J. Magn. Mater. Devices 40 15 (in Chinese) [张文庆, 张先富, 高银浩, 靳雪刚 2009 磁性材料及器件 40 15]

    [9]

    Liu L R, Lei X L, Chen H Zhu H J 2009 Acta Phys. Sin. 58 5355 (in Chinese) [刘立仁, 雷雪玲, 陈杭, 祝恒江 2009 物理学报 58 5355]

    [10]

    Zhao Y F, Tian K 2009 Journal of Atomic and Molecular Physics 26 461 (in Chinese) [赵严峰, 田凯 2009 原子分子物理学报 26 461]

    [11]

    Fakiho lu E, Yurum Y, Veziro lu T N 2004 Int. J. Hydrogen Energy 29 1371

    [12]

    Zhang J, Bai C G, Pan F S, Luo X D 2008 Ordnance Material Science and Engineering 31 90 (in Chinese) [张静, 白晨光, 潘复生, 罗晓东 2008 兵器材料科学与工程 31 90]

    [13]

    Yildirim E K, Guvenc Z B 2009 Int. J. Hydrogen Energy 34 4797

    [14]

    Liu L R, Lei X L, Chen H, Zhu H J 2009 Journal of Atomic and Molecular Physics 26 474 (in Chinese) [刘立仁, 雷雪玲, 陈杭, 祝恒江 2009 原子与分子物理学报 26 474]

    [15]

    Ruan W, Xie A D, Yu X G, Wu D L 2011 Journal of Sichuan University (Natural Science Edition) 48 99

    [16]

    RuanWXie A D, Yu X G,Wu D L 2011 Chin. Phys. B 20 043104

    [17]

    Zhao Y Y, Zhang M Y, Xu S H Sun C C 2006 Chem. Phys. Lett. 432 566

    [18]

    Li Q S Jin Q 2004 J. Phys. Chem. A 108 855

    [19]

    Li Q S Gong L F 2004 J. Phys. Chem. A 108 4322

    [20]

    Becke A D 1993 J. Chem. Phys. 98 5648

    [21]

    Lee C, Yang W, Parr RG 1988 Phys. Rev. B 37 785

    [22]

    Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A,Cheeseman J R 2004 Gaussian 03 Revision C. 02 (Wallingford CT: Gaussian, Inc.)

    [23]

    Yang C L Zhu Z H, Wang R, Liu X Y 2001 J. Mol. Struct. (Theochem) 548 47

    [24]

    Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Co.) p64

    [25]

    Alexandrova A N, Boldyrev A I, Zhai H J,Wang L S 2006 Coord. Chem. Rev. 250 2811

    [26]

    Zhang X R, Gao C H,Wu L Q, Tang H S 2010 Acta Phys. Sin. 59 5429 (in Chinese) [张秀荣, 高从花, 吴礼清, 唐会帅 2010 物理学报 59 5429]

  • [1]

    Quandt A, Boustani I 2005 Chem Phys Chem 6 2001

    [2]

    Atis M, Ozdogan C Guvenc Z B 2007 Int. J. Quantum Chem. 107 729

    [3]

    Yang Z, Yan Y L, Zhao WJ, Lei X L, Ge G X, Luo Y H 2007 Acta Phys. Sin 56 2590 (in Chinese) [杨致, 闫玉丽, 赵文杰, 雷雪玲, 葛桂贤, 罗有华 2007 物理学报 56 2590]

    [4]

    Ma WJ, Wang Y B, Zhang J, Wu H S 2007 Acta Phys. Chim. Sin. 23 169 (in Chinese) [马文瑾, 王艳宾, 张静, 武海顺 2007 物理化学学报 23 169]

    [5]

    Lei X L, Zhu H J, Ge G X, Wang X M, Luo Y H 2008 Acta Phys. Sin. 59 5491 (in Chinese) [雷雪玲, 祝恒江, 葛桂贤, 王先明, 罗有华 2008 物理学报 59 5491]

    [6]

    Yao J G, Wang X W, Wang Y X 2008 Chemical Physics 351 1

    [7]

    Liu X, Zhao G F, Guo L J, Jing Q, Luo Y H 2007 Phys. Rev. A 75 063201

    [8]

    Zhang W Q, Zhang X F, Gao Y H, Jin X G 2009 J. Magn. Mater. Devices 40 15 (in Chinese) [张文庆, 张先富, 高银浩, 靳雪刚 2009 磁性材料及器件 40 15]

    [9]

    Liu L R, Lei X L, Chen H Zhu H J 2009 Acta Phys. Sin. 58 5355 (in Chinese) [刘立仁, 雷雪玲, 陈杭, 祝恒江 2009 物理学报 58 5355]

    [10]

    Zhao Y F, Tian K 2009 Journal of Atomic and Molecular Physics 26 461 (in Chinese) [赵严峰, 田凯 2009 原子分子物理学报 26 461]

    [11]

    Fakiho lu E, Yurum Y, Veziro lu T N 2004 Int. J. Hydrogen Energy 29 1371

    [12]

    Zhang J, Bai C G, Pan F S, Luo X D 2008 Ordnance Material Science and Engineering 31 90 (in Chinese) [张静, 白晨光, 潘复生, 罗晓东 2008 兵器材料科学与工程 31 90]

    [13]

    Yildirim E K, Guvenc Z B 2009 Int. J. Hydrogen Energy 34 4797

    [14]

    Liu L R, Lei X L, Chen H, Zhu H J 2009 Journal of Atomic and Molecular Physics 26 474 (in Chinese) [刘立仁, 雷雪玲, 陈杭, 祝恒江 2009 原子与分子物理学报 26 474]

    [15]

    Ruan W, Xie A D, Yu X G, Wu D L 2011 Journal of Sichuan University (Natural Science Edition) 48 99

    [16]

    RuanWXie A D, Yu X G,Wu D L 2011 Chin. Phys. B 20 043104

    [17]

    Zhao Y Y, Zhang M Y, Xu S H Sun C C 2006 Chem. Phys. Lett. 432 566

    [18]

    Li Q S Jin Q 2004 J. Phys. Chem. A 108 855

    [19]

    Li Q S Gong L F 2004 J. Phys. Chem. A 108 4322

    [20]

    Becke A D 1993 J. Chem. Phys. 98 5648

    [21]

    Lee C, Yang W, Parr RG 1988 Phys. Rev. B 37 785

    [22]

    Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A,Cheeseman J R 2004 Gaussian 03 Revision C. 02 (Wallingford CT: Gaussian, Inc.)

    [23]

    Yang C L Zhu Z H, Wang R, Liu X Y 2001 J. Mol. Struct. (Theochem) 548 47

    [24]

    Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Co.) p64

    [25]

    Alexandrova A N, Boldyrev A I, Zhai H J,Wang L S 2006 Coord. Chem. Rev. 250 2811

    [26]

    Zhang X R, Gao C H,Wu L Q, Tang H S 2010 Acta Phys. Sin. 59 5429 (in Chinese) [张秀荣, 高从花, 吴礼清, 唐会帅 2010 物理学报 59 5429]

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  • Received Date:  01 March 2011
  • Accepted Date:  28 March 2011
  • Published Online:  15 April 2012

Geometric structure and electronic characteristics of NaBn (n=19) clusters

  • 1. College of Mathematics and Physics, Jinggangshan University, Ji’an 343009, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. 10965002, 30960031), the Science Foundation of Education Committee of Jiangxi Province, China (Grant Nos. Gjj10540 and GJJ11540), and the Doctoral Startup Fund of Jingguangshang University.

Abstract: The geometric configurations, electronic structures, vibrational frequencies, and average binding energies of NaBn(n=19) clusters are studied using the B3LYP DFT method at 6-311+G(d) level. The stabilities of the ground states of NaBn(n=19) clusters are analysized by means of energy gaps, and secondary energy differences between the ground state structures. And the polarizations are studied.

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