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采用密度泛函理论中的广义梯度近似(GGA) 对 Run Au和Run 团簇的几何构型进行优化,并对能量、频率、电子性质和磁性质进行了计算. 结果表明,Run Au团簇的最低能量结构可以通过Au原子代替Run+1团簇中的Ru原子生长而成.除了局域的结构畸变,Run Au和Run+1团簇具有相似的几何结构.二阶能量差分、电离势、亲和势和分裂能表明Ru5, Ru8, Ru5Au, Ru8Au 是稳定的团簇,Au的掺杂没有改变Run 的相对稳定性.通过电子性质的分析发现,当Au原子掺杂在Run 中,团簇的化学活性增加,且团簇的能隙主要由电子的配对效应决定;对于大多数团簇来说,Au原子掺杂提高了Run Au的磁矩.
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关键词:
- Run Au和Run 团簇 /
- 几何结构 /
- 电子性质
The geometries, the stabilities, and the electronic properties of Run Au and Run (n=112) clusters are systematically investigated by the density functional theory. The results suggest that the lowest energy structures for Run Au clusters can be obtained by substituting one Ru atom in Run+1 clusters with Au atom. The geometries of Run Au clusters are similar to those of Run+1 clusters except local structural distortions. The second-order difference and fragmentation energy show that Ru5, Ru8, Ru5Au, and Ru8Au clusters are the most stable among these studied clusters, the doped Au atoms do not change the relative stabilities of Run clusters; the Au impurities increase the chemical activities of Run clusters, and the value of gap is determined mainly by the electron-pairing effect; the doped Au atoms increase the total magnetic moments of Run Au in most cases.-
Keywords:
- Run and Run Au clusters /
- geometries /
- electronic properties
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[2] Man H P,Wang H Y,Ni Y, Xu G L, Ma M Z, Zhu Z H, Tang Y J 2004 Acta Phys.Sin.53 1766 (in Chinese)[毛华平、王红艳、倪 羽、徐国亮、马美仲、朱正和、唐永建 2004 53 1766]
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[28] Delley B 2000 J. Chem. Phys. 113 7756
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[36] [37] Wu Z J 2004 Chem. Phys. Lett. 383 251
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[1] Zhang D B, Shen J 2004 J. Chem. Phys. 120 5104
[2] Man H P,Wang H Y,Ni Y, Xu G L, Ma M Z, Zhu Z H, Tang Y J 2004 Acta Phys.Sin.53 1766 (in Chinese)[毛华平、王红艳、倪 羽、徐国亮、马美仲、朱正和、唐永建 2004 53 1766]
[3] [4] [5] Deshpande M, Dhavale A, Zope R R, Chacko S, Kanhere D G 2000 Phys. Rev. A 62 063202
[6] [7] Fa W, Luo C F, Dong J M 2005 Phys. Rev. B 71 245415
[8] [9] Wan g H Y, Li X B, Tang Y J, Shen X H, Wang Z Y, Zhu Z Y 2005 Acta Phys.Sin.54 3565(in Chinese)[王红艳、李喜波、唐永建、谌晓红、王朝阳、朱正和 2005 54 3565]
[10] Deshpande M D, Kanhere D G 2002 Phys. Rev. A 65 033202-1
[11] [12] Yin Y H, Yu S Q, Zhang W W, Ye H N 2009 Journal of Molecular Structure: THEOCHEM 902 1
[13] [14] Derosa Pedro A, Jorge M Seminario, Balbuera Perla B 2001 J. Phys. Chem. A 105 7917
[15] [16] [17] Qiu W W, Lin M N 2008 Acta Phys. Chim. Sin. 24 1573(in Chinese)\[邱玮玮、 林梦海 2008 物理化学学报 24 1573]
[18] [19] Peden C H F, Goodman D W 1986 J. Phys. Chem. 90 1360
[20] [21] Tu X Y, Wang D W, Cheng X M 2004 Chin. J. Struct. Chem. 23 940 (in Chinese)[土学炎、王登武、陈秀敏 2004 结构化学 23 940]
[22] [23] Hakkinen H, Landman U . 2001 J. Am. Chem. Soc. 123 9704
[24] [25] Wallace W T, Whetten R L 2002 J. Am. Chem. Soc. 124 7499
[26] [27] Hagen J, Socaciu L D, Elijazyfer M, Heiz U, Bernhardt T M, Wste L 2002 Phys. Chem. Chem. Phys. 4 1707
[28] Delley B 2000 J. Chem. Phys. 113 7756
[29] [30] [31] CRC Handbook of Chemistry and Physics, 55th ed., edited by R. C. Weast CRC Press, Cleveland, OH, 1974
[32] [33] American Institute of Physics Handbook McGraw-Hill, New York, 1972
[34] [35] Lombardi J R, Davis B 2002 Chem. Rev. 102 2431
[36] [37] Wu Z J 2004 Chem. Phys. Lett. 383 251
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