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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.
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Keywords:
- Run and Run Au clusters /
- geometries /
- electronic properties
[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]
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[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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[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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