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Density functional study of AunCu (n=1–7) clusters |
Guo Jian-Jun(郭建军)a)†, Wei Cheng-Fu(魏成富)b), Yang Ji-Xian(杨继先)a), and Die Dong (迭东)a) |
a Mianyang Normal University, Mianyang 621000, China; b School of Physics and Chemistry, Xihua University, Chengdu 610039, China |
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Abstract The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copper-doped gold clusters, AunCu (n=1–7), are investigated using the density functional theory. Several low-lying isomers are determined. The results indicate that the ground-state AunCu clusters have planar structures for n = 1–7. The stability trend of the AunCu clusters (n=1–7), shows that odd-numbered AunCu clusters are more stable than the neighbouring even-numbered ones, thereby indicating the Au5Cu clusters are magic cluster with high chemical stability.
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Received: 12 March 2010
Revised: 26 April 2010
Accepted manuscript online:
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PACS:
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31.15.E-
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36.40.Cg
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(Electronic and magnetic properties of clusters)
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36.40.Mr
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(Spectroscopy and geometrical structure of clusters)
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36.40.Qv
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(Stability and fragmentation of clusters)
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Fund: Project supported by the Foundation from the Education Commission of Sichuan Province, China (Grant No. 2006B042). |
Cite this article:
Guo Jian-Jun(郭建军), Wei Cheng-Fu(魏成富), Yang Ji-Xian(杨继先), and Die Dong (迭东) Density functional study of AunCu (n=1–7) clusters 2010 Chin. Phys. B 19 113601
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[1] |
Die D, Kuang X Y, Guo J J and Zheng B X 2009 J. Mol. Struct. (Theochem) 902 54
|
[2] |
Mao H P, Wang H Y and Sheng Y 2008 Chin. Phys. B 17 2110
|
[3] |
Hao F, Zhao Y, Li X and Liu F 2007 J. Mol. Struct. Theochem. 807 153
|
[4] |
Wu Z J 2005 Chem. Phys. Lett. 406 24
|
[5] |
Koyasu K, Naono Y, Akutsu M, Mitsui M and Nakajima A 2006 Chem. Phys. Lett. 422 62
|
[6] |
Xu Y, Xu C, Zhou T and Cheng C 2009 J. Mol. Struct. (Theochem.) 893 88
|
[7] |
Sinfelt J H 1983 Bimetallic Catalysis: Discoveries Concepts and Applications (New York: Wiley) p367
|
[8] |
Zhao Y, Jing X and Su W 2002 J. Mol. Struct. (Theochem.) bf 587 43
|
[9] |
Liu F L, Zhao Y F, Li X Y and Hao F Y 2007 J. Mol. Struct. (Theochem.) 809 189
|
[10] |
Li X, Kuznetsov A E, Zhang H F, Boldyrev A I and Wang L S 2001 it Science 291 859
|
[11] |
Mao H P, Wang H Y, Zhu Z H and Tang Y J 2006 Acta Phys. Sin. 55 4542 (in Chinese)
|
[12] |
Yuan D W, Wang Y and Zeng Z 2005 J. Chem. Phys. 122 114310
|
[13] |
Deschpande M, Dhavale A, Zope R R, Chacko C and Kanhere D G 2000 Phys. Rev. A 62 063202
|
[14] |
Baruah T, Blundell S A and Zope R R 2001 Phys. Rev. A 64 043202
|
[15] |
Deshpande M D, Kanhere D G, Vasiliev I and Martin R M 2003 it Phys. Rev. B 68 035428
|
[16] |
Guo J J, Yang J X, Die D, Yu G F and Jiang G 2005 Acta Phys. Sin. 54 3571 (in Chinese)
|
[17] |
Wang F and Liu W 2005 Chem. Phys. 311 63
|
[18] |
Deka A and Deka R C 2008 J. Mol. Struct. (Theochem.) 870 83
|
[19] |
Koszinowski K, Schr"oder D and Schwarz H 2003 Chem. Phys. Chem. 4 1233
|
[20] |
H"akkinen H, Abbet S, Sanchez A, Heiz U, Landman U and Angew 2003 Chem. Int. Ed. 42 1297
|
[21] |
Wang H Y, Li X B, Tang Y J, King R B and Schaefer H F 2007 Chin. Phys. 16 1660
|
[22] |
Zhao L X, Feng X J, Cao T T, Liang X and Luo Y H 2009 Chin. Phys. B 18 2709
|
[23] |
Bouwen W, Vanhoutte F, Despa F, Bouckaert S, Neukermans S, Kuhn L T, Weidele H, Lievens P and Silverans R E 1999 Chem. Phys. Lett. 314 227
|
[24] |
Heinebrodt M, Malinowski N, Tast F, Branz W, Billas I M L and Martin T P 1999 J. Chem. Phys. 110 9915
|
[25] |
Becke A D 1988 Phys. Rev. A 38 3098
|
[26] |
Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
|
[27] |
Wadt W R and Hay P J 1985 J. Chem. Phys. 82 284
|
[28] |
Frisch M J, Trucks G W, Schlegel H B et al. 2003 it Gaussian 03 (Pittsburgh PA: Gaussian Inc.)
|
[29] |
Morse M D 1986 Chem. Rev. 86 1049
|
[30] |
Bishea G A and Morse M D 1991 J. Chem. Phys. 91 5646
|
[31] |
Bishea G A, Pinegar J C and Morse M D 1995 J. Chem. Phys. bf 95 5630
|
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