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采用密度泛函理论(DFT)中的B3LYP方法,在Lanl2dz基组水平上对WnNim(n+m=8)团簇的各种可能构型进行了几何参数全优化,得到了它们的基态构型;并对基态构型的平均结合能、Wiberg键级(WBI)、磁学性质、NBO进行了分析,结果表明:团簇随着W原子数的增多,稳定性增强,n5时,结构中都含有纯钨团簇的结构基元;WW键级高于WNi键和NiNi键;W5Ni3,W6Ni2团簇发生了磁矩猝灭的现象;在W,Ni原子内部,轨道电荷发生了转移,产生了轨道杂化现象,W,Ni原子之间也发生了电荷转移形成了较强的化学键.
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关键词:
- WnNim(n+m=8)团簇 /
- 几何结构 /
- 电子性质 /
- 密度泛函理论
The possible equilibrium geometries of WnNim(n+m=8) clusters are optimized by using the density functional theory at the B3LYP/LANL2DZ level. For the ground state structures, the average binding energy, the wiberg bond index(WBI), the magnetism and the natural bond orbital(NBO) method are analyzed. The calculated results show that with the increase of the W atom number, the cluster becomes more stable. The strength in WBI is in the following order: W-WW-NiNi-Ni. When n5, the WnNim(n+m=8) clusters include the basic structure of Wn cluster. The magnetic moments of WnNim(n+m=8) clusters are quenched at n=5 and 6.Inside W and Ni atoms, the hybrid phenomenon happens, owing to the charge transfer. And the charge transfer also occurs between W and Ni atoms, thereby forming a strong chemical bond between W and Ni.-
Keywords:
- WnNim(n+m=8) clusters /
- geometry structures /
- electronic properties /
- density functional theory
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[1] Feng C J, Xue Y H, Zhang X Y, Zhang X C 2009 Chin. Phys. B 18 1436
[2] [3] Zhao L X, Feng X J, Cao T T, Liang X, Luo Y H 2009 Chin. Phys. B 18 2709
[4] [5] Bennett L H, Cuthill J R, McAlister A J 1974 Science 184 563
[6] David L, Price, Bernard R C 1989 Phys. Rev. B 39 4945
[7] [8] Haglund J, Guillermet A F 1993 Phys. Rev. B 48 11685
[9] [10] [11] Jingguang G C 1996 Chem. Rev. 96 1477
[12] [13] Suetin D V, Shein I R, Ivankii A L 2008 Phys.Stat.Sol.(b) 245 1590
[14] Lu Z H, Cao J X 2008 Chin. Phys. B 17 3336
[15] [16] Li X B, Wang H Y, Luo J S, Guo Y D, Wu W D, Tang Y J 2009 Chin. Phys. B 18 3414
[17] [18] Young T H,Chuang W Y 2002 Journal of Membrane Science 210 34923
[19] [20] Thomas O C, Zheng W J, Kit B H 2001 Journal of Chemical Physics 114 5514
[21] [22] [23] Shane M S, Adam W S, Michael D M 2002 J. Chem. Phys. 116 993
[24] [25] David R, Ekram H. 2008 J. Chem. Phys. 129 114304
[26] [27] Shu X,Wu Y C, Shi C W, Li G H, Zhang L D 2006 Nonferrous Metals 58 31(in Chinese)[舒 霞、吴玉程、史成武、李广海、张立德 2006 有色金属 58 31]
[28] [29] Xu Y, Wang X L, Zeng Z 2009 Acta Phys. Sin.58 S73 (in Chinese) [徐 勇、王贤龙、曾 雉 2009 58 S73]
[30] 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] 〖17] Zhang X R, Ding X L, Yang J L 2005 Journal of Molecular Structure: Theochem 757 113
[31] [32] [33] Zhang X R, Ding X L, Fu Q, Yang J L 2008 Journal of Molecular Structure: Theochem 867 17
[34] [35] Sun H Q, Ren Y, Wang G H 2001 Chinese Journal of Atomic and Molecular Physics 18 387(in Chinese) [孙厚谦、任 云、王光厚 2001 原子与分子 18 387]
[36] [37] [38] Luo C L, Zhou Y H, Zhang Y 2000 Acta Phys. Sin.49 53 (in Chinese) [罗成林、周延怀、张 益 2000 49 53]
[39] Zhang X R, Gao C H, Wu L Q, Tang H S 2010 Acta Phys. Sin. 59 248 (in Chinese) [张秀荣、高从花、吴礼清、唐会帅 2010 59 248]
[40] [41] [42] Weidele H, Kreisle D, Recknagel E 1995 Chem. Phys. Lett. 237 425
[43] [44] Birtwistle D.T, Herzenberg A 1971 J. Phys. B 4 53
[45] Yao J G, Wang X W, Wang Y X, Jing Q, Luo Y H 2008 Acta Phys. Sin. 57 4166 (in Chinese) [姚建刚、王献伟、王渊旭、井 群、罗有华 2008 57 4166]
[46] [47] Li R Q, Zhuang Q Y, Wen Y H, Zhu Z Z 2009 Chinese Journal of Atomic and Molecular Physics 26 495 (in Chinese) [李仁全、庄琼云、文玉华、朱梓忠 2009 原子与分子 26 494]
[48] [49] Bai Y, Ding D J 2008 MS Dissertation (Jilin: Jilin university) (in Chinese) [白 云、丁大军 2008 硕士学位论文 (吉林:吉林大学)]
[50] [51] Zhang X R, Cui Y N, Hong L L 2009 Comput. Theor. Nanosci. 06 640
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