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The mechanism of the adsorption between Au n (n=2,3,4) clusters and ethanol molecules is investigated with the density functional theory. It is found that Au n (n=2,3,4) clusters can adsorb several ethanol molecules to form the Aun-(C2H6O)1-ncompounds. There are many adsorbing conformations when the ethanol molecules are adsorbed by the Au4 cluster. The adsorbing sequence and the corresponding stable configurations are confirmed through the analysis of the adsorption energies and the Mulliken electrical displacement. When the last ethanol molecule is adsorbed,the bonding style changes from the Au—O bond to the Au—H bond. The constructions of the Aun clusters and the ethanol molecule are less changed in the adsorbing process. And the interaction between Aun clusters and ethanol molecules is weak interaction.
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Keywords:
- Au cluster /
- ethanol /
- density functional theory
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[2] Wang C, Zhao R N, Han J G 2006 J.Chem.Phys.124 194301
[3] Liu L, Zhao R N, Han J G, Liu F Y, Pan G Q, Sheng L S 2009 J. Phys. Chem. A 113 360
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[7] Han Z, Zhang D J, Liu C B 2009 Acta Chim.Sin.67 387(in Chinese)[韩 哲、张东菊、刘成卜 2009 化学学报 67 387]
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[9] Hakkinen H, Yoon B, Landman U, Li X, Zhai H J, Wang L S 2003 J.Phys.Chem. A 107 6168
[10] Lee T H, Ervin K M 1994 J.Phys.Chem.98 10023
[11] Sara L, Fabrizio C 2004 J.Chem.Phys.120 10062
[12] Dietrich G, Krückeberg S, Lützenkirchen K, Schweikhard L, Walther C 2000 J.Chem.Phys.112 752
[13] Shafai G S, Sharan S, Sailaja K, Vaishali S, Kanhere D G 2007 J.Chem.Phys.126 014704
[14] Lavrich D J, Wetterer S M, Bernasek S L, Scoles G 1998 J.Phys.Chem.B 102 3456
[15] Varganov S A, Olson R M, Gordon M S, Mills G, Metiu H 2002 J.Chem.Phys.119 2531
[16] Hayashi T, Tanaka K, Haruta M 1998 J.Catal.178 566
[17] Li Y C, Yang C L, Sun M Y, Li X X, An Y P, Wang M S, Ma X G, Wang D H 2009 J.Phys.Chem. A 113 1353-1359
[18] Perdew J, Burke P K, Ernzerhof M 1996 Phys.Rev.Lett.77 3865
[19] Delley B 2006 J.Phys.Chem.A 110 13632
[20] Bishea G A, Morse M D 1991 J.Chem.Phys.95 5646
[21] Deka A, Deka R C 2008 J.Mol.Stru.:Theochem 870 83
[22] Mao 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、唐永坚 2004 物理学报 53 1766]
[23] Shafai G S, Sharan S, Sailaja K, Vaishali S, Kanhere D G 2007 J.Chem.Phys.126 014704
[24] Kryachko E S, Remacle F 2005 J.Phys.Chem.B 109 22746
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[1] Valden M, Lai X, Goodman D W 1998 Science 281 1647
[2] Wang C, Zhao R N, Han J G 2006 J.Chem.Phys.124 194301
[3] Liu L, Zhao R N, Han J G, Liu F Y, Pan G Q, Sheng L S 2009 J. Phys. Chem. A 113 360
[4] Fang F, Jiang G, Wang H Y 2006 Acta Phys. Sin. 55 2241 (in Chinese) [方 芳、蒋 刚、王红艳 2006 物理学报 55 2241]
[5] Zhao L X, Feng X J, Cao T T, Liang X, Luo Y H 2009 Chin. Phy. B 18 2709
[6] 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]
[7] Han Z, Zhang D J, Liu C B 2009 Acta Chim.Sin.67 387(in Chinese)[韩 哲、张东菊、刘成卜 2009 化学学报 67 387]
[8] Furche F, Ahlrichs R, Weis P, Jacob C, Gilb S 2002 J.Chem.Phys.117 6982
[9] Hakkinen H, Yoon B, Landman U, Li X, Zhai H J, Wang L S 2003 J.Phys.Chem. A 107 6168
[10] Lee T H, Ervin K M 1994 J.Phys.Chem.98 10023
[11] Sara L, Fabrizio C 2004 J.Chem.Phys.120 10062
[12] Dietrich G, Krückeberg S, Lützenkirchen K, Schweikhard L, Walther C 2000 J.Chem.Phys.112 752
[13] Shafai G S, Sharan S, Sailaja K, Vaishali S, Kanhere D G 2007 J.Chem.Phys.126 014704
[14] Lavrich D J, Wetterer S M, Bernasek S L, Scoles G 1998 J.Phys.Chem.B 102 3456
[15] Varganov S A, Olson R M, Gordon M S, Mills G, Metiu H 2002 J.Chem.Phys.119 2531
[16] Hayashi T, Tanaka K, Haruta M 1998 J.Catal.178 566
[17] Li Y C, Yang C L, Sun M Y, Li X X, An Y P, Wang M S, Ma X G, Wang D H 2009 J.Phys.Chem. A 113 1353-1359
[18] Perdew J, Burke P K, Ernzerhof M 1996 Phys.Rev.Lett.77 3865
[19] Delley B 2006 J.Phys.Chem.A 110 13632
[20] Bishea G A, Morse M D 1991 J.Chem.Phys.95 5646
[21] Deka A, Deka R C 2008 J.Mol.Stru.:Theochem 870 83
[22] Mao 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、唐永坚 2004 物理学报 53 1766]
[23] Shafai G S, Sharan S, Sailaja K, Vaishali S, Kanhere D G 2007 J.Chem.Phys.126 014704
[24] Kryachko E S, Remacle F 2005 J.Phys.Chem.B 109 22746
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