Advertisement

A density functional theory study of ordered oxygen overlayers on Ir(100)

  • S. H. MaEmail author
  • Z. Y. Jiao
  • X. Z. Zhang
  • Z. X. Yang
  • X. Q. Dai
Regular Article

Abstract

Using density-functional theory (DFT) calculations, we study the adsorption of oxygen on Ir(100) as a function of coverage up to 1.0 monolayer and compare the results with available findings for other systems. The p(1 × 2)-O overlayer is shown to be most favorable on Ir(100), in good agreement with experimental findings. The stability of oxygen overlayers and induced work function changes are analyzed. Coverage-dependent modifications of the surface d-band electronic structures are discussed in detail and we find a near-linear correlation between the surface d-band center and the d-band width for the O/Ir(100). The dependence of the adsorption energy on the d-band center exhibits some exceptions in comparison with that of O/Pt(111).

Keywords

Solid State and Materials 

References

  1. 1.
    R.B. Getman, Y. Xu, W.F. Schneider, J. Phys. Chem. C 112 , 9559 (2008)CrossRefGoogle Scholar
  2. 2.
    J.R. Kitchin, Phys. Rev. B 79, 205412 (2009)ADSCrossRefGoogle Scholar
  3. 3.
    A. Soon, M. Todorova, B. Delley, C. Stampfl, Phys. Rev. B 73, 165424 (2006)ADSCrossRefGoogle Scholar
  4. 4.
    M. Gajdoš, A. Eichler, J. Hafner, Surf. Sci. 531, 272 (2003)ADSCrossRefGoogle Scholar
  5. 5.
    W.X. Li, C. Stampfl, M. Scheffler, Phys. Rev. B 65, 075407 (2002)ADSCrossRefGoogle Scholar
  6. 6.
    H.Q. Shi, C. Stampfl, Phys. Rev. B 76, 075327 (2007)ADSCrossRefGoogle Scholar
  7. 7.
    S.D. Miller, J.R. Kitchin, Surf. Sci. 603, 794 (2009)ADSCrossRefGoogle Scholar
  8. 8.
    M. Todorova, K. Reuter, M. Scheffler, J. Phys. Chem. B 108, 14477 (2004)CrossRefGoogle Scholar
  9. 9.
    M.V. Ganduglia-Pirovano, M. Scheffler, Phys. Rev. B 59, 15533 (1999)ADSCrossRefGoogle Scholar
  10. 10.
    K. Reuter, M.V. Ganduglia-Pirovano, C. Stampfl, M. Scheffler, Phy. Rev. B 65, 165403 (2002)ADSCrossRefGoogle Scholar
  11. 11.
    H. Zhang, A. Soon, B. Delley, C. Stampfl, Phys. Rev. B 78, 045436 (2008)ADSCrossRefGoogle Scholar
  12. 12.
    X. Duan, O. Warschkow, A. Soon, B. Delley, C. Stampfl, Phys. Rev. B 81, 075430 (2010)ADSCrossRefGoogle Scholar
  13. 13.
    T.J. Lerotholi, G. Held, D.A. King, Surf. Sci. 601, 1285 (2007)ADSCrossRefGoogle Scholar
  14. 14.
    K. Johnson, Q. Ge, S. Titmuss, D.A. King, J. Chem. Phys. 112, 10460 (2000)ADSCrossRefGoogle Scholar
  15. 15.
    I.A. Erikat, B.A. Hamad, J.M. Khalifeh, Eur. Phys. J. B 67, 35 (2009)ADSCrossRefGoogle Scholar
  16. 16.
    G. Kresse, J. Fürthmuller, Phys. Rev. B 54, 11169 (1996)ADSCrossRefGoogle Scholar
  17. 17.
    P.E. Blöchl, Phys. Rev. B 50, (1994) 17953Google Scholar
  18. 18.
    J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)ADSCrossRefGoogle Scholar
  19. 19.
    H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)MathSciNetADSCrossRefGoogle Scholar
  20. 20.
    S.H. Ma, X.T. Zu, H.Y. Xiao, J.L. Nie, Chem. Phys. Lett. 441, 53 (2007)ADSCrossRefGoogle Scholar
  21. 21.
    S.H. Ma, Z.Y. Jiao, X.Q. Dai, Z.X. Yang, Eur. Phys. J. B 83, 437 (2011)ADSCrossRefGoogle Scholar
  22. 22.
    G. Henkelman, A. Arnaldsson, H. Jonsson, Comput. Mater. Sci. 36, 354 (2006)CrossRefGoogle Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • S. H. Ma
    • 1
    Email author
  • Z. Y. Jiao
    • 1
  • X. Z. Zhang
    • 1
  • Z. X. Yang
    • 1
  • X. Q. Dai
    • 1
  1. 1.College of Physics and Information EngineeringHenan Normal UniversityHenanP.R. China

Personalised recommendations