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The geometric structures, electronic properties, average binding energies, second-order energy differences and energy gaps of BnY (n=1-11) clusters are systematically studied using the density functional theory (DFT) TPSSh method with 6-311+G(d) basis set for B atoms and Lanl2dz relativistic effective core potential basis set for Y atom. It is found that with the size increasing, the lowest energy structures of BnY (n=1-11) clusters gradually evolve from planar shape to cubic structure. With the atoms of B increasing, the average binding energies of the ground state of BnY (n=1-11) clusters increase. The second-order energy differences and the energy gaps of the ground states of BnY (n=1-11) clusters show that B3Y, B5Y and B7Y clusters possess relatively high stabilities. The polarization and the first static hyperpolarizability studied show that the plane structures of B5Y, B4Y, B3Y and B6Y clusters have larger nonlinear optical properties.
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Keywords:
- TPSSh method (DFT) /
- BnY (n=1-11) clusters /
- geometric structure /
- electronic property /
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[1] Wang G H 1994 Prog. Phys. 14 121 (in Chinese) [王广厚 1994 物理学进展 14 121]
[2] Lei X L, Wang Q L, Yan Y L, Zhao W J, Yang Z, Luo Y H 2007 Acta Phys. Sin. 56 4484 (in Chinese) [雷雪玲, 王清林, 闫玉丽, 赵文杰, 杨致, 罗友华 2007 56 4484]
[3] Mao H P, Yang L R, Wang H Y, Zhu Z H, Tang Y J 2005 Acta Phys. Sin. 54 5126 (in Chinese) [毛华平, 杨兰蓉, 王红艳, 朱正和, 唐永建 2005 54 5126]
[4] Boustani I 1997 Phys. Rev. B 55 16426
[5] Marques M A L, Botti S 2005 J. Chem. Phys. 123 014310
[6] Alexandrova A N, Boldyrev A I, Zhai H J, Wang L S 2005 Coord. Chem. Rev. 250 2811
[7] Sergeeva A P, Zubarev D Y, Zhai H J, Boldyrev A I, Wang L S 2008 J. Am. Chem. Soc. 130 7244
[8] Sergeeva A P, Averkiev B B, Zhai H J, Boldyrev A I, Wang L S 2011 J. Chem. Phys. 134 224304
[9] Johansson M P 2009 J. Phys. Chem. C 113 524
[10] Zubarev D Y, Boldyrev A I 2007 J. Comput. Chem. 28 251
[11] Cheng L J 2012 J. Chem. Phys. 136 104301
[12] Yuan Y, Cheng L J 2012 J. Chem. Phys. 137 044308
[13] Yan Q B, Sheng X L, Zheng Q R, Su G 2011 Sci. China G: Physics, Mechanics, Astronomy 41 29 (in Chinese) [闫清波, 胜献雷, 郑庆荣, 苏刚 2011 中国科学: 物理学 力学 天文学 41 29]
[14] Ruan W, Wu D L, Luo W L, Yu X G, Xie A D 2014 Chin. Phys. B 23 023102
[15] Zeng X B, Zhu X L, Li D H, Chen Z J, Ai Y W 2014 Acta Phys. Sin. 63 153101 (in Chinese) [曾小波, 朱晓玲, 李德华, 陈中钧, 艾应伟 2014 63 153101]
[16] Gu J B, Yang X D, Wang H Q, Li H F 2012 Chin. Phys. B 21 043102
[17] Liu Z F, Lei X L, Liu L R, Liu H Y, Zhu H J 2011 Chin. Phys. B 20 023101
[18] Liu L R, Lei X L, Chen H, Zhu H J 2009 J. At. Mol. Phys. 26 474 (in Chinese) [刘立仁, 雷雪玲, 陈杭, 祝恒江 2009 原子与分子 26 474]
[19] Li Q S, Jin Q 2004 Phys. Chem. A 108 855
[20] Li W L, Romanescu C, Galeev T R, Wang L S, Boldyrev A I 2011 J. Phys. Chem. A 115 10391
[21] Popov I A, Li W L, Piazza Z A, Boldyrev A I, Wang L S 2014 J. Phys. Chem. A ASAP (As Soon As Publishable)
[22] Ruan W, Xie A D, Yu X G, Wu D L 2012 Acta Phys. Sin. 61 043102 (in Chinese) [阮文, 谢安东, 余晓光, 伍冬兰 2012 61 043102]
[23] Ruan W, Xie A D, Wu D L, Luo W L, Yu X G 2014 Chin. Phys. B 23 033101
[24] Yan Y L, Zhao W J, Gao L Z, Hou W Z, Wang Y X 2008 J. At. Mol. Phys. 25 590 (in Chinese) [闫玉丽, 赵文杰, 高丽珍, 侯卫周, 王渊旭 2008 原子与分子 25 590]
[25] Liu X, Zhao G F, Guo L J, Jing Q, Luo Y H 2007 Phys. Rev. A 75 063201
[26] Huang H S, Wu L F, Zhao D Q, Wang X M, Huang X W, Li Y C 2011 J. At. Mol. Phys. 28 676 (in Chinese) [黄海深, 伍良福, 赵冬秋, 王小满, 黄晓伟, 李蕴才 2011 原子与分子 28 676]
[27] Tao J, Perdew J P, Staroverov V N, Scuseria G E 2003 Phys. Rev. Lett. 91 146401
[28] Li L F, Xu C, Cheng L J 2013 Comput. Theor. Chem. 1021 144
[29] Yuan Y, Cheng L J 2013 J. Chem. Phys. 138 024301
[30] Li L F, Cheng L J 2013 J. Chem. Phys. 138 094312
[31] Li L F, Xu C, Jin B K, Cheng L J 2013 J. Chem. Phys. 139 174310
[32] Frisch M J,Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, et al. 2009 Gaussian 09, Revision A. 02. (Wallingford: Gaussian, Inc.)
[33] 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 59 5429]
[34] Ma F, Zhou Z J, Li Z R, Wu D, Li Y, Li Z S 2010 Chem. Phys. Lett. 488 182
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