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采用密度泛函理论(DFT)中的B3PW91方法在LANL2DZ基组水平上对WnNim (n+m≤7; m=1, 2)团簇的各种可能构型进行了几何结构优化,得出了它们的基态构型,并对其NBO、振动频率、光谱和极化率进行了理论研究.研究结果表明:W,Ni原子内部杂化现象较强,而在W-Ni原子之间杂化较弱;在W和Ni相互作用形成合金团簇的过程中,发生原子间的电荷转移,使得合金团簇中大多数Ni原子带正电荷W原子带负电荷;从光学上分析显示,W6Ni团簇的IR和Raman谱中的振动峰最多,W5Ni2的IR和Raman谱中的振动峰最强,W2Ni的IR谱中只有一个较强峰值;WnNim (n+m≤7; m=1, 2)团簇中原子间的成键相互作用随W成分的增加而增强.
[1] Feng C J, Xue Y H, Zhang X Y, Zhang X C 2009 Chin. Phys. B 18 1436
[2] Zhao L X, Feng X J, Cao T T, Liang X, Luo Y H 2009 Chin. Phys. B 18 2709
[3] Chen X, Peng X, Deng K M, Xiao C Y, Hu F L, Tan W S 2009 Acta Phys. Sin. 58 5370 (in Chinese)[陈 宣\,彭 霞\,邓开明\,肖传云\,胡凤兰\,谭伟石 2009 物理学报 58 5370]
[4] Yang J, Wang N Y, Zhu D J, Chen X, Deng K M, Xiao C Y 2009 Acta Phys. Sin. 58 3112 (in Chinese)[杨 剑\,王倪颖\,朱冬玖\,陈 宣\,邓开明\,肖传云 2009 物理学报 58 3112]
[5] Qi K T, Yang C L, Li B, Zhang Y, Sheng Y 2009 Acta Phys. Sin. 58 6956 (in Chinese)[齐凯天\,杨传路\,李 兵\,张 岩\,盛 勇 2009 物理学报 58 6956]
[6] Feng C J, Xue Y H, Zhang X Y, Zhang X C 2009 Chin. Phys. B 18 1436
[7] Panaghiotis K, Claude P, George M 2008 Phys.Rev. A 77 013201
[8] Li Z J, Li J H 2008 Chin. Phys. B 17 2951
[9] Zhang X R, Hong L L, Cui Y N, Zhang W 2009 Journal of Molecular Science 25 192 (in Chinese)[张秀荣\,洪伶俐\,崔彦娜\,张 伟 2009 分子科学学报 25 192]
[10] Thomas O C, Zheng W J, Kit B H 2001 Journal of Chemical Physics 114 5514
[11] Pramann A, Koyasu K,Nakajima A 2002 Journal of Physics Chemical A 106 2483
[12] Zhang X R, Hong L L, Gao C H 2009 Journal of Atomic and Molecular Physics 26 257 (in Chinese) [张秀荣\,洪伶俐\,高从花 2009 原子与分子物理学报 26 257]
[13] Gu J, Wang S Y, Gou B C 2009 Acta Phys. Sin. 58 3338 (in Chinese)[顾 娟\,王山鹰\,苟秉聪 2009 物理学报 58 3338]
[14] Tang G Y, Yang X 2007 Physical Experiment of College 20 7(in Chinese)[唐国艳\,杨 雪 2007 大学物理实验 20 7]
[15] Wu Y C, Shu X, Zheng Y C 2004 Electroplating and Finishing 23 18 (in Chinese)[吴玉程\,舒 霞\,郑玉春 2004 电镀与涂饰 23 18]
[16] Gao C H, Zhang X R 2010 Journal of Computational and Theoretical Nanoscience 7 612
[17] Zhang X R, Ding X L, Fu Q, Yang J L 2008 Journal of Molecular Structure: Theochem 867 17
[18] Zhang X R, Ding X L, Dai B, Yang J L 2005 Journal of Molecular Structure: Theochem 757 113
[19] Zhang X R, Ding X L, Yang J L 2005 International Journal of Modern Physics B 15, 16 and 17 2427
[20] Weidele H, Kreisle D, Recknagel E, Icking-Konert G S, Handschuh H, Gantefor G, Eberhardt W 1995 Chem. Phys. Lett 237 425
[21] Birtwistle D T, Herzenberg A 1971 J. Phys. B 4 53
[22] Trickl T, Cromwell E F, Lee Y T, Kung A H 1989 J. Chem. Phys 91 6006
[23] Lin Q B, Li R Q, Wen Y H, Zhu Z Z 2008 Acta Phys. Sin. 57 181 (in Chinese)[林秋宝\,李仁全\, 文玉华\, 朱梓忠 2008 物理学报 57 181]
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[1] Feng C J, Xue Y H, Zhang X Y, Zhang X C 2009 Chin. Phys. B 18 1436
[2] Zhao L X, Feng X J, Cao T T, Liang X, Luo Y H 2009 Chin. Phys. B 18 2709
[3] Chen X, Peng X, Deng K M, Xiao C Y, Hu F L, Tan W S 2009 Acta Phys. Sin. 58 5370 (in Chinese)[陈 宣\,彭 霞\,邓开明\,肖传云\,胡凤兰\,谭伟石 2009 物理学报 58 5370]
[4] Yang J, Wang N Y, Zhu D J, Chen X, Deng K M, Xiao C Y 2009 Acta Phys. Sin. 58 3112 (in Chinese)[杨 剑\,王倪颖\,朱冬玖\,陈 宣\,邓开明\,肖传云 2009 物理学报 58 3112]
[5] Qi K T, Yang C L, Li B, Zhang Y, Sheng Y 2009 Acta Phys. Sin. 58 6956 (in Chinese)[齐凯天\,杨传路\,李 兵\,张 岩\,盛 勇 2009 物理学报 58 6956]
[6] Feng C J, Xue Y H, Zhang X Y, Zhang X C 2009 Chin. Phys. B 18 1436
[7] Panaghiotis K, Claude P, George M 2008 Phys.Rev. A 77 013201
[8] Li Z J, Li J H 2008 Chin. Phys. B 17 2951
[9] Zhang X R, Hong L L, Cui Y N, Zhang W 2009 Journal of Molecular Science 25 192 (in Chinese)[张秀荣\,洪伶俐\,崔彦娜\,张 伟 2009 分子科学学报 25 192]
[10] Thomas O C, Zheng W J, Kit B H 2001 Journal of Chemical Physics 114 5514
[11] Pramann A, Koyasu K,Nakajima A 2002 Journal of Physics Chemical A 106 2483
[12] Zhang X R, Hong L L, Gao C H 2009 Journal of Atomic and Molecular Physics 26 257 (in Chinese) [张秀荣\,洪伶俐\,高从花 2009 原子与分子物理学报 26 257]
[13] Gu J, Wang S Y, Gou B C 2009 Acta Phys. Sin. 58 3338 (in Chinese)[顾 娟\,王山鹰\,苟秉聪 2009 物理学报 58 3338]
[14] Tang G Y, Yang X 2007 Physical Experiment of College 20 7(in Chinese)[唐国艳\,杨 雪 2007 大学物理实验 20 7]
[15] Wu Y C, Shu X, Zheng Y C 2004 Electroplating and Finishing 23 18 (in Chinese)[吴玉程\,舒 霞\,郑玉春 2004 电镀与涂饰 23 18]
[16] Gao C H, Zhang X R 2010 Journal of Computational and Theoretical Nanoscience 7 612
[17] Zhang X R, Ding X L, Fu Q, Yang J L 2008 Journal of Molecular Structure: Theochem 867 17
[18] Zhang X R, Ding X L, Dai B, Yang J L 2005 Journal of Molecular Structure: Theochem 757 113
[19] Zhang X R, Ding X L, Yang J L 2005 International Journal of Modern Physics B 15, 16 and 17 2427
[20] Weidele H, Kreisle D, Recknagel E, Icking-Konert G S, Handschuh H, Gantefor G, Eberhardt W 1995 Chem. Phys. Lett 237 425
[21] Birtwistle D T, Herzenberg A 1971 J. Phys. B 4 53
[22] Trickl T, Cromwell E F, Lee Y T, Kung A H 1989 J. Chem. Phys 91 6006
[23] Lin Q B, Li R Q, Wen Y H, Zhu Z Z 2008 Acta Phys. Sin. 57 181 (in Chinese)[林秋宝\,李仁全\, 文玉华\, 朱梓忠 2008 物理学报 57 181]
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