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Density-functional theory investigation of atomic geometryand oxygen adsorption of Au(110) surface

Wang Mang-Mang Ning Hua Tao Xiang-Ming Tan Ming-Qiu

Density-functional theory investigation of atomic geometryand oxygen adsorption of Au(110) surface

Wang Mang-Mang, Ning Hua, Tao Xiang-Ming, Tan Ming-Qiu
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  • We have performed density-functional theory calculations of the atomic structure and the oxygen adsorption properties of Au(110) surfaces. The relaxations of missing-row reconstructed Au(110)-(1×2) surface are calculated to be -15.0%(Δd12/d0) and -1.1%(Δd23/d0). The relevant surface energy and workfunction are calculated to be 52.7 meV/2 and 5.00 eV, respectively. In the case of missing-row reconstructed Au(110)-(1×3) surface the surface atomic relaxations are calculated to be -20.5 %(Δd12/d0) and +2.7 %(Δd23/d0) which are quite differente from those of Au(110)-(1×2). However, in the later case, the surface energy and workfunction are found to be very close to those of missing-row reconstructed Au(110)-(1×2) surface, i.e., 53.4 meV/2 and 4.98 eV. We have simulated the scanning tunneling microscope (STM) images of both reconstructed surfaces and found that the missing row exhibits a remarkable hollow in the STM morphology. The further calculation of oxygen adsorption on both surfaces reveals that the adsorption energies in these cases are negative. These results indicate that the Au(110) surface is free from oxygen adsorption and reaction, showing highly chemical inertia.
    • Funds:
    [1]

    Hutchings G J 1996 Gold Bull. 29 123

    [2]

    Hutchings G J 2002 Catal. Today. 72 11

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    Haruta M, Kobayashi T, Sano H, Yamada N 1987 Chem. Lett. 16 405

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    Haruta M, Tsubota S, Kobayashi T, Kageyama H, Genet M J, Delmon B 1993 J. Catal. 144 175

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    Sault A G, Madix R J, Campbell C T 1986 Surf. Sci. 169 347

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    Canning N D S, Outka D, Madix R J 1984 Surf. Sci. 141 240

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    Gottfried J M, Elghobashi N, Schroeder S L M, Christmann K 2003 Surf. Sci. 523 89

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    Linsmeier Ch, Wanner J 2000 Surf. Sci. 454-456 305

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    Gottfried J M, Schmidt K J, Schroeder S L M, Christmann K 2002 Surf. Sci. 511 65

    [10]

    Gottfried J M, Schmidt K J, Schroeder S L M, Christmann K 2003 Surf. Sci. 525 184

    [11]

    Gottfried J M, Schmidt K J, Schroeder S L M, Christmann K2 003 Surf. Sci. 525 197

    [12]

    Sturmat M, Koch R, Rieder K H 1996 Phys. Rev. Lett. 77 5071

    [13]

    Koch R, Sturmat M, Schulz J J 2000 Surf. Sci. 454-456 543

    [14]

    Moritz W, Wolf D 1979 Surf. Sci. 88 L29

    [15]

    Bining G, Rohrer H, Gerber Ch, Weibel E 1983 Surf. Sci. 131 L379

    [16]

    Gritsch T, Coulman D, Behm R J, Ertl G 1991 Surf. Sci. 527 297

    [17]

    Olivier S, Tréglia G, Saúl A, Willaime F 2006 Surf. Sci. 600 5131

    [18]

    Pyykkö P 1988 Chem Rev. 88 563

    [19]

    Pyykkö P 2004 Angew. Chem. 116 4512

    [20]

    Smit R H M, Untiedt C, Yanson A I, van Ruitenbeek J M 2001 Phys. Rev. Lett. 87 266102

    [21]

    Thijssen W H A, Strange M, aan de Brugh J M J, van Ruitenbeek J M 2008 New J. Phys. 10 033005

    [22]

    Landmann M, Rauls E, Schmidt W G 2009 Phys. Rev. B 79 045412

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    Landmann M, Rauls E, Schmidt W G 2009 J. Phys. Chem. C 113 5690

    [24]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [25]

    Kresse G, Furthermüller J 1996 Comput. Mater. Sci. 6 15 Kresse G, Furthermüller J 1996 Phys. Rev. B 55 11196

    [26]

    Vanderbilt D 1994 Phys. Rev. B 41 7892

    [27]

    Blöchl P E 1994 Phys. Rev. B 50 17953

    [28]

    Huang G Y, Wang C Y, Wang J T 2010 Chin. Phys. B 19 013101

    [29]

    Kresse G, Joubert J 1999 Phys. Rev. B 59 1758

    [30]

    Chiarotti G 1993 in Physics of Solid Surfaces-Structure, Landolt-Börnstein-Group Ⅲ Condensed Matter ( Vol. 24a) (New York: Springer)

    [31]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [32]

    Payne M C, Teter M P, Allan D C, Arias A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045

    [33]

    Huber K P, Herzberg G 1997 Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure (Vol. Ⅳ) (New York: Van Nostrand Reinhold)

    [34]

    Stull D R, Prophet H 1971 JANAF Thermochemical Tables, 2nd ed.

    [35]

    Fasolino A, Selloni A, Shkrebtii A 1993 in Landolt-Börnstein-Group Ⅲ Condensed Matter, Physics ofSolid Surfaces-Structure (Vol. 24a) (New York: Springer)

    [36]

    Moeller J, Snowdon K J, Heiland W 1986 Surf. Sci. 178 475

    [37]

    Copel M, Gustafsson T 1986 Phys. Rev. Lett. 57 723

    [38]

    Moritz W, Wolf D 1985 Surf. Sci. 163 L655

    [39]

    Vlieg E, Robinson I K, Kern K 1990 Surf. Sci. 233 248

    [40]

    Haberle P, Fenter P, Gustafsson T 1989 Phys. Rev. B 39 5810

    [41]

    Tersoff J, Hamann D R 1983 Phys. Rev. Lett. 50 1998

    [42]

    Chen C J 1993 Introduction to Scanning Tunneling Microscopy (Oxford: Oxford University Press)

    [43]

    Tao X M, Tan M Q, Zhao X X, Chen W B, Chen X, Shang X F 2006 Surf. Sci. 600 3419

    [44]

    Chen W B, Tao X M, Chen X, Tan M Q 2008 Acta. Phys. Sin. 57 488 (in Chinese) [陈文斌、陶向明、陈 鑫、谭明秋 2008 物理学报 57 488]

    [45]

    Cai J Q, Tao X M, Chen W B, Zhao X X, Tan M Q 2005 Acta Phys. Sin 54 5350 (in Chinese) [蔡建秋、陶向明、陈文斌、赵新新、谭明秋 2005 物理学报 54 5350]

    [46]

    Kaghazchi P, Jacob T 2007 Phys. Rev. B 76 245425

  • [1]

    Hutchings G J 1996 Gold Bull. 29 123

    [2]

    Hutchings G J 2002 Catal. Today. 72 11

    [3]

    Haruta M, Kobayashi T, Sano H, Yamada N 1987 Chem. Lett. 16 405

    [4]

    Haruta M, Tsubota S, Kobayashi T, Kageyama H, Genet M J, Delmon B 1993 J. Catal. 144 175

    [5]

    Sault A G, Madix R J, Campbell C T 1986 Surf. Sci. 169 347

    [6]

    Canning N D S, Outka D, Madix R J 1984 Surf. Sci. 141 240

    [7]

    Gottfried J M, Elghobashi N, Schroeder S L M, Christmann K 2003 Surf. Sci. 523 89

    [8]

    Linsmeier Ch, Wanner J 2000 Surf. Sci. 454-456 305

    [9]

    Gottfried J M, Schmidt K J, Schroeder S L M, Christmann K 2002 Surf. Sci. 511 65

    [10]

    Gottfried J M, Schmidt K J, Schroeder S L M, Christmann K 2003 Surf. Sci. 525 184

    [11]

    Gottfried J M, Schmidt K J, Schroeder S L M, Christmann K2 003 Surf. Sci. 525 197

    [12]

    Sturmat M, Koch R, Rieder K H 1996 Phys. Rev. Lett. 77 5071

    [13]

    Koch R, Sturmat M, Schulz J J 2000 Surf. Sci. 454-456 543

    [14]

    Moritz W, Wolf D 1979 Surf. Sci. 88 L29

    [15]

    Bining G, Rohrer H, Gerber Ch, Weibel E 1983 Surf. Sci. 131 L379

    [16]

    Gritsch T, Coulman D, Behm R J, Ertl G 1991 Surf. Sci. 527 297

    [17]

    Olivier S, Tréglia G, Saúl A, Willaime F 2006 Surf. Sci. 600 5131

    [18]

    Pyykkö P 1988 Chem Rev. 88 563

    [19]

    Pyykkö P 2004 Angew. Chem. 116 4512

    [20]

    Smit R H M, Untiedt C, Yanson A I, van Ruitenbeek J M 2001 Phys. Rev. Lett. 87 266102

    [21]

    Thijssen W H A, Strange M, aan de Brugh J M J, van Ruitenbeek J M 2008 New J. Phys. 10 033005

    [22]

    Landmann M, Rauls E, Schmidt W G 2009 Phys. Rev. B 79 045412

    [23]

    Landmann M, Rauls E, Schmidt W G 2009 J. Phys. Chem. C 113 5690

    [24]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [25]

    Kresse G, Furthermüller J 1996 Comput. Mater. Sci. 6 15 Kresse G, Furthermüller J 1996 Phys. Rev. B 55 11196

    [26]

    Vanderbilt D 1994 Phys. Rev. B 41 7892

    [27]

    Blöchl P E 1994 Phys. Rev. B 50 17953

    [28]

    Huang G Y, Wang C Y, Wang J T 2010 Chin. Phys. B 19 013101

    [29]

    Kresse G, Joubert J 1999 Phys. Rev. B 59 1758

    [30]

    Chiarotti G 1993 in Physics of Solid Surfaces-Structure, Landolt-Börnstein-Group Ⅲ Condensed Matter ( Vol. 24a) (New York: Springer)

    [31]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [32]

    Payne M C, Teter M P, Allan D C, Arias A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045

    [33]

    Huber K P, Herzberg G 1997 Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure (Vol. Ⅳ) (New York: Van Nostrand Reinhold)

    [34]

    Stull D R, Prophet H 1971 JANAF Thermochemical Tables, 2nd ed.

    [35]

    Fasolino A, Selloni A, Shkrebtii A 1993 in Landolt-Börnstein-Group Ⅲ Condensed Matter, Physics ofSolid Surfaces-Structure (Vol. 24a) (New York: Springer)

    [36]

    Moeller J, Snowdon K J, Heiland W 1986 Surf. Sci. 178 475

    [37]

    Copel M, Gustafsson T 1986 Phys. Rev. Lett. 57 723

    [38]

    Moritz W, Wolf D 1985 Surf. Sci. 163 L655

    [39]

    Vlieg E, Robinson I K, Kern K 1990 Surf. Sci. 233 248

    [40]

    Haberle P, Fenter P, Gustafsson T 1989 Phys. Rev. B 39 5810

    [41]

    Tersoff J, Hamann D R 1983 Phys. Rev. Lett. 50 1998

    [42]

    Chen C J 1993 Introduction to Scanning Tunneling Microscopy (Oxford: Oxford University Press)

    [43]

    Tao X M, Tan M Q, Zhao X X, Chen W B, Chen X, Shang X F 2006 Surf. Sci. 600 3419

    [44]

    Chen W B, Tao X M, Chen X, Tan M Q 2008 Acta. Phys. Sin. 57 488 (in Chinese) [陈文斌、陶向明、陈 鑫、谭明秋 2008 物理学报 57 488]

    [45]

    Cai J Q, Tao X M, Chen W B, Zhao X X, Tan M Q 2005 Acta Phys. Sin 54 5350 (in Chinese) [蔡建秋、陶向明、陈文斌、赵新新、谭明秋 2005 物理学报 54 5350]

    [46]

    Kaghazchi P, Jacob T 2007 Phys. Rev. B 76 245425

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  • Received Date:  18 April 2010
  • Accepted Date:  24 June 2010
  • Published Online:  15 April 2011

Density-functional theory investigation of atomic geometryand oxygen adsorption of Au(110) surface

  • 1. Department of Physics, Zhejiang University, Hangzhou 310027, China

Abstract: We have performed density-functional theory calculations of the atomic structure and the oxygen adsorption properties of Au(110) surfaces. The relaxations of missing-row reconstructed Au(110)-(1×2) surface are calculated to be -15.0%(Δd12/d0) and -1.1%(Δd23/d0). The relevant surface energy and workfunction are calculated to be 52.7 meV/2 and 5.00 eV, respectively. In the case of missing-row reconstructed Au(110)-(1×3) surface the surface atomic relaxations are calculated to be -20.5 %(Δd12/d0) and +2.7 %(Δd23/d0) which are quite differente from those of Au(110)-(1×2). However, in the later case, the surface energy and workfunction are found to be very close to those of missing-row reconstructed Au(110)-(1×2) surface, i.e., 53.4 meV/2 and 4.98 eV. We have simulated the scanning tunneling microscope (STM) images of both reconstructed surfaces and found that the missing row exhibits a remarkable hollow in the STM morphology. The further calculation of oxygen adsorption on both surfaces reveals that the adsorption energies in these cases are negative. These results indicate that the Au(110) surface is free from oxygen adsorption and reaction, showing highly chemical inertia.

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