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First-principles analysis of properties of Cu surfaces

Shu Yu Zhang Yan Zhang Jian-Min

First-principles analysis of properties of Cu surfaces

Shu Yu, Zhang Yan, Zhang Jian-Min
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  • Using first-principles pseudopotential plane wave method, the energy, atomic geometry and electronic density of states of FCC Cu crystal and its (111), (110) and (100) surface models were calculated and analyzed. According to the calculated results of the surface energy, the structural stability of the Cu surfaces increases for Cu (110), Cu (100), Cu (111) surfaces successively. The relaxation extent of the surface atoms decreases successively with the increasing the number of the layers. For the inwards relaxation of the surface layer atoms, Cu (110) surface moves maximum, Cu (100) takes second place, Cu (111) surface moves least. It was found that the relaxation of the surface atom layers not only causes the change of geometrical structures of the surface models but also leads to the change of peak contour of density of states (DOS) of surface layer atoms comparing with crystal inside. The increment of the total energy caused by these change is the main reason of the surface energy. And that the Cu (110) surface having higher activity than that of Cu(111) and Cu(100) surfaces may be attributed to its apparent rising of the surface layer atoms DOS in the high energy level.
    • Funds: Project supported by the State Key Development for Basic Research of China (Grant No. 2010CB631002), and the National Natural Science Foundation of China (Grant No. 51071098).
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    [4]

    Davis H L, Noonan J R 1983 Surf. Sci. 126 245

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    Noonan J R, Davis H L 1982 Bull. Am. Phys. Soc. 27 237

    [6]

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    Adams D L, Nielsen H B, Andersen J N 1983 Surf. Sci. 128 294

    [8]

    Davis H L, Noonan J R, Jenkins L H 1979 Surf. Sci. 83 559

    [9]

    Noonan J R, Davis H L 1980 Surf. Sci. 99, L424

    [10]

    Tear S P, Röll K, Prutton M 1981 J. Phys. C 14 3297.

    [11]

    Lindgren S Å , Wallde? L, Rundgren J, Westrin P 1984 Phys. Rev. B 29 576

    [12]

    Bartoš I, Jaroš P, Barbieri A, van Hove M A, Chung W F, Cal Q, Altman M S 1995 Surf. Sci. Lett. 2 477

    [13]

    Tyson W R, Miller W A 1977 Surf. Sci. 62 267

    [14]

    de Boer F R, Boom R, MattensWC M, Miedema A R, Niessen A K 1988 Cohesion in Metals (Amsterdam: North-Holland Press)

    [15]

    Domain C, Becquart C S 2002 Phys. Rev. B 65 024103

    [16]

    Khein A, Singh D J, Umrigar C J 1995 Phys. Rev. B 51 4105

    [17]

    Da Silva J L F 2002 Ph. D. Dissertation (Berlin: Technical University Berlin, Germany)

    [18]

    Da Silva J L F, Schroeder K, Blügel S 2004 Phys. Rev. B 69 245411

    [19]

    Rodach T, Bohnen K P, Ho K M 1993 Surf. Sci. 286 66

    [20]

    Foiles S M, Baskes M I, Daw M S 1986 Phys. Rev. B 33 7983

    [21]

    Sinnott S B, Stave M S, Raeker T J, de Pristo A E 1991 Phys. Rev. B 44 8927

    [22]

    Ross C, Schirmer B, Wuttig M, Gauthier Y, Bihlmayer G, Blügel S 1998 Phys. Rev. B 57 2607

    [23]

    Sklyadneva I Y, Rusina G G, Chulkov E V 1998 Surf. Sci. 416 17

    [24]

    Da Silva J L F, Barreteau C, Schroeder K, Schroeder K, Blügel S 2006 Phys. Rev. B 73 125402

    [25]

    Galanakis I, Bihlmayer G, Bellini V, Papanikolaou N, Zeller R, Blögel S, Dederichs P H 2002 Europhys. Lett. 58 751

    [26]

    Skriver H L, Rosengaard N M 1992 Phys. Rev. B 46 7157

    [27]

    Vitos L, Skriver H L, Kollár J 1999 Surf. Sci. 425 212

    [28]

    Tian Z J, Rahman T S 1993 Phys. Rev. B 47 9751

    [29]

    Raouafi F, Barreteau C, Desjonquères M C, Spanjaard D 2002 Surf. Sci. 505 183

    [30]

    Wan J, Shen S G, Fan X Q 1997 Acta Phys. Sin. 46 1161 (in Chinese) [万钧, 申三国, 范希庆 1997 物理学报 46 1161]

    [31]

    Zhang J M, Li H Y, Xu K W 2006 J. Phys. Chem. Solids 67 1623

    [32]

    Kresse G, Hafner J 1993 Phys. Rev. B 47 558

    [33]

    Kresse G, Hafner J 1994 Phys. Rev. B 49 14251

    [34]

    Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15

    [35]

    Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169

    [36]

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

    [37]

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

    [38]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5390

    [39]

    Xiao J M, Zhu F W 1999 Energetics of Materials (Shanghai: Shanghai Science and Technology Press) p417 (in Chinese) [肖纪美, 朱逢吾 1999 材料能量学 (上海: 上海科学技术出版社) 第417页]

  • [1]

    DesjonquèresMC, Spanjaard D 1995 Concepts in Surface Science (New York: Springer Press) p1

    [2]

    Kittel C 1996 Introduction to Solid State Physics 7th Ed (New York: Wiley Press) p152

    [3]

    Smith C J 1976 Metals Reference Book (5th Ed.) (London: Butterworrd Press ) p186

    [4]

    Davis H L, Noonan J R 1983 Surf. Sci. 126 245

    [5]

    Noonan J R, Davis H L 1982 Bull. Am. Phys. Soc. 27 237

    [6]

    Lind D M, Dunning F B, Walters G K, Davis H L 1987 Phys. Rev. B 35 9037

    [7]

    Adams D L, Nielsen H B, Andersen J N 1983 Surf. Sci. 128 294

    [8]

    Davis H L, Noonan J R, Jenkins L H 1979 Surf. Sci. 83 559

    [9]

    Noonan J R, Davis H L 1980 Surf. Sci. 99, L424

    [10]

    Tear S P, Röll K, Prutton M 1981 J. Phys. C 14 3297.

    [11]

    Lindgren S Å , Wallde? L, Rundgren J, Westrin P 1984 Phys. Rev. B 29 576

    [12]

    Bartoš I, Jaroš P, Barbieri A, van Hove M A, Chung W F, Cal Q, Altman M S 1995 Surf. Sci. Lett. 2 477

    [13]

    Tyson W R, Miller W A 1977 Surf. Sci. 62 267

    [14]

    de Boer F R, Boom R, MattensWC M, Miedema A R, Niessen A K 1988 Cohesion in Metals (Amsterdam: North-Holland Press)

    [15]

    Domain C, Becquart C S 2002 Phys. Rev. B 65 024103

    [16]

    Khein A, Singh D J, Umrigar C J 1995 Phys. Rev. B 51 4105

    [17]

    Da Silva J L F 2002 Ph. D. Dissertation (Berlin: Technical University Berlin, Germany)

    [18]

    Da Silva J L F, Schroeder K, Blügel S 2004 Phys. Rev. B 69 245411

    [19]

    Rodach T, Bohnen K P, Ho K M 1993 Surf. Sci. 286 66

    [20]

    Foiles S M, Baskes M I, Daw M S 1986 Phys. Rev. B 33 7983

    [21]

    Sinnott S B, Stave M S, Raeker T J, de Pristo A E 1991 Phys. Rev. B 44 8927

    [22]

    Ross C, Schirmer B, Wuttig M, Gauthier Y, Bihlmayer G, Blügel S 1998 Phys. Rev. B 57 2607

    [23]

    Sklyadneva I Y, Rusina G G, Chulkov E V 1998 Surf. Sci. 416 17

    [24]

    Da Silva J L F, Barreteau C, Schroeder K, Schroeder K, Blügel S 2006 Phys. Rev. B 73 125402

    [25]

    Galanakis I, Bihlmayer G, Bellini V, Papanikolaou N, Zeller R, Blögel S, Dederichs P H 2002 Europhys. Lett. 58 751

    [26]

    Skriver H L, Rosengaard N M 1992 Phys. Rev. B 46 7157

    [27]

    Vitos L, Skriver H L, Kollár J 1999 Surf. Sci. 425 212

    [28]

    Tian Z J, Rahman T S 1993 Phys. Rev. B 47 9751

    [29]

    Raouafi F, Barreteau C, Desjonquères M C, Spanjaard D 2002 Surf. Sci. 505 183

    [30]

    Wan J, Shen S G, Fan X Q 1997 Acta Phys. Sin. 46 1161 (in Chinese) [万钧, 申三国, 范希庆 1997 物理学报 46 1161]

    [31]

    Zhang J M, Li H Y, Xu K W 2006 J. Phys. Chem. Solids 67 1623

    [32]

    Kresse G, Hafner J 1993 Phys. Rev. B 47 558

    [33]

    Kresse G, Hafner J 1994 Phys. Rev. B 49 14251

    [34]

    Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15

    [35]

    Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169

    [36]

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

    [37]

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

    [38]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5390

    [39]

    Xiao J M, Zhu F W 1999 Energetics of Materials (Shanghai: Shanghai Science and Technology Press) p417 (in Chinese) [肖纪美, 朱逢吾 1999 材料能量学 (上海: 上海科学技术出版社) 第417页]

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  • Received Date:  14 December 2010
  • Accepted Date:  25 April 2011
  • Published Online:  05 January 2012

First-principles analysis of properties of Cu surfaces

  • 1. College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China
Fund Project:  Project supported by the State Key Development for Basic Research of China (Grant No. 2010CB631002), and the National Natural Science Foundation of China (Grant No. 51071098).

Abstract: Using first-principles pseudopotential plane wave method, the energy, atomic geometry and electronic density of states of FCC Cu crystal and its (111), (110) and (100) surface models were calculated and analyzed. According to the calculated results of the surface energy, the structural stability of the Cu surfaces increases for Cu (110), Cu (100), Cu (111) surfaces successively. The relaxation extent of the surface atoms decreases successively with the increasing the number of the layers. For the inwards relaxation of the surface layer atoms, Cu (110) surface moves maximum, Cu (100) takes second place, Cu (111) surface moves least. It was found that the relaxation of the surface atom layers not only causes the change of geometrical structures of the surface models but also leads to the change of peak contour of density of states (DOS) of surface layer atoms comparing with crystal inside. The increment of the total energy caused by these change is the main reason of the surface energy. And that the Cu (110) surface having higher activity than that of Cu(111) and Cu(100) surfaces may be attributed to its apparent rising of the surface layer atoms DOS in the high energy level.

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