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应用密度泛函理论(DFT)中B3LYP方法在6-311+G(d)水平上计算并分析了 NaBn(n=19)团簇的几何结构及电子性质. 同时, 讨论了团簇的平均结合能、能级间隙、二阶能量差分和极化率.研究表明:NaBn(n=19) 团簇基态绝大多数为平面构型. 能级间隙和二阶能量差分结果表明NaB3与NaB5是幻数团簇. 另外, 对平均线性极化率和极化率的各向异性不变量研究表明基态NaBn团簇的电子结构随B原子的增加虽然趋于紧凑, 但尚未形成特定的堆积方式.
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关键词:
- NaBn(n=19)团簇 /
- 密度泛函理论 /
- 几何结构 /
- 电子性质
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.-
Keywords:
- NaBn (n=19) clusters /
- DFT /
- geometric structure /
- electronic characteristics
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[15] Ruan W, Xie A D, Yu X G, Wu D L 2011 Journal of Sichuan University (Natural Science Edition) 48 99
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[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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