Skip to main content
Log in

Local models for the interaction of adsorbates with surfaces

  • Published:
Applied Physics A Aims and scope Submit manuscript

Abstract

Local models on the basis of the surface cluster approach have been applied extensively in the study of surface and adsorbate systems. The energetic details of the adsorbate-substrate interaction can be characterized in these models by the constrained space orbital variation (CSOV) method. This method allows a detailed study of adsorbate binding in different surface sites. Further, consequences of the chemisorptive interaction for adsorbate valence photoemission and vibrational properties of adsorbed molecules can be studied.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Similar content being viewed by others

References

  1. M.A. Van Hove, W.H. Weinberg, C.M. Chan:Low-Energy Electron Diffraction, Experiment, Theory and Surface Structure Determination. Springer Ser. Surf. Sci., Vol. 6 (Springer, Berlin, Heidelberg 1986)

    Chapter  Google Scholar 

  2. D.P. Woodroff, T.A. Delchar:Modern Techniques of Surface Science (Cambridge University Press, Cambridge 1986)

    Google Scholar 

  3. F.M. Hoffmann: Surf. Sci. Rep.3, 107 (1983)

    Article  ADS  Google Scholar 

  4. H. Ibach, D.E. Mills:Electron Energy Loss Spectroscopy and Surface Vibrations (Academic, New York 1982)

    Google Scholar 

  5. C.R. Brundle, A.D. Baker (eds.):Electron Spectroscopy: Theory, Techniques and Applications (Academic, London 1978)

    Google Scholar 

  6. H. Conrad, G. Ertl, J. Küppers, S.W. Wang, K. Gerard, H. Haberland: Phys. Rev. Lett.42, 1082 (1979)

    Article  ADS  Google Scholar 

  7. M. Boudard: InInteractions on Metal Surfaces, ed. by R. Gomer, Topics Appl. Phys., Vol. 4 (Springer, Berlin, Heidelberg 1975)

    Google Scholar 

  8. K. Hermann: Phys. Bl.36, 227 (1980); for recent work using band structure and Green's function methods see, e.g., E. Wimmer, C. L. Fu, A. J. Freeman: Phys. Rev. Lett.55, 2618 (1985)

    Article  Google Scholar 

  9. P. Feibelman: Phys. Rev. Lett.54, 2627 (1985)

    Article  ADS  Google Scholar 

  10. See, e.g.,Metal Clusters, ed. by M. Moskovits (Wiley, New York 1986); F. Träger, G. zu Putlitz (eds.):Metal Clusters (Springer, Berlin, Heidelberg 1986)

    Google Scholar 

  11. S. Sugano, S. Ohnishi, Y. Nishina (eds.):Micro Clusters, Springer Ser. Mat. Sci., Vol. 4 (Springer, Berlin, Heidelberg 1987)

    Google Scholar 

  12. See, e.g.,Methods of Electronic Structure Theory, ed. by H. F. Schaefer III (Plenum, New York 1977)

    Google Scholar 

  13. P.S. Bagus: InPlasma Synthesis and Etching of Electronic Materials, ed. by R. T. H. Chang, B. Abeles, Materials Research Society Symp. Proc., Vol. 38 (MRS, Pittsburgh, PA 1985) p. 179

    Google Scholar 

  14. P.S. Bagus, K. Hermann, C.W. Bauschlicher: J. Chem. Phys.80, 4378 (1984)

    Article  ADS  Google Scholar 

  15. P.S. Bagus, K. Hermann, C.W. Bauschlicher: J. Chem. Phys.81, 1966 (1984)

    Article  ADS  Google Scholar 

  16. K. Hermann, P.S. Bagus, C.W. Bauschlicher: Phys. Rev. B30, 7313 (1984)

    Article  ADS  Google Scholar 

  17. P.S. Bagus, K. Hermann, M. Seel; J. Vac. Sci. Technol.18, 435 (1982)

    Article  Google Scholar 

  18. P.S. Bagus, C.J. Nelin, C.W. Bauschlicher: Phys. Rev. B28, 5423 (1983)

    Article  ADS  Google Scholar 

  19. K. Hermann, P.S. Bagus, C.J. Nelin: Phys. Rev. B (in press)

  20. L.G.M. Pettersson, P.S. Bagus; Phys. Rev. Lett.56, 500 (1986)

    Article  ADS  Google Scholar 

  21. D. Post, E.J. Baerends: J. Chem. Phys.78, 5663 (1983)

    Article  ADS  Google Scholar 

  22. For these calculations the combined MOLECULE-ALCHEMY program system implemented at the IBM Almaden Research Center, San Jose, was used

  23. For further details see [17]

  24. V.L. Moruzzi, J.F. Janak, A.R. Williams:Calculated Electronic Properties of Metals (Pergamon, New York 1978)

    Google Scholar 

  25. See, e.g., L.J. Sham, M. Schluter: Phys. Rev. B32, 3883 (1985) and references therein

    Article  ADS  Google Scholar 

  26. See, e.g., F.A. Cotton, G. Wilkinson:Advanced Inorganic Chemistry (Wiley, New York 1980)

    Google Scholar 

  27. K. Hermann, H.J. Hass, P.S. Bagus: Z. Phys. D3, 159 (1986)

    ADS  Google Scholar 

  28. C.W. Bauschlicher, P.S. Bagus: J. Chem. Phys.82, 5889 (1985)

    Article  Google Scholar 

  29. G. Blyholder: J. Phys. Chem.68, 2772 (1964)

    Article  Google Scholar 

  30. P.S. Bagus, K. Hermann, W. Müller, C.J. Nelin: Phys. Rev. Lett.57, 1469 (1986)

    Article  Google Scholar 

  31. W. Müller, P.S. Bagus: J. Vac. Sci. Technol. A (in press)

  32. K. Hermann, P.S. Bagus: Phys. Rev. B20, 1603 (1979)

    Article  ADS  Google Scholar 

  33. K. Hermann, P.S. Bagus: To be published

  34. B.A. Sexton: Chem. Phys. Lett.63, 451 (1979)

    Article  ADS  Google Scholar 

  35. K. Hermann, P.S. Bagus, C.W. Bauschlicher: Phys. Rev. B31, 6371 (1985)

    Article  ADS  Google Scholar 

  36. T.C. Allyn, T. Gustafsson, E.W. Plummer: Solid State Commun.24, 531 (1977)

    Article  ADS  Google Scholar 

  37. M. Weiss, G. Ertl, F. Nitschke: Appl. Surf. Sci.3, 614 (1979)

    Article  ADS  Google Scholar 

  38. K. Hermann, P.S. Bagus: Phys. Rev. B16, 4195 (1977)

    Article  ADS  Google Scholar 

  39. P.S. Bagus, K. Hermann: Appl. Surf. Sci.22/23, 444 (1985)

    ADS  Google Scholar 

  40. P.S. Bagus, K. Hermann: Phys. Rev. B33, 2987 (1986)

    Article  ADS  Google Scholar 

  41. K. Hermann, P.S. Bagus: To be published

  42. P.S. Bagus, C.J. Nelin, K. Hermann: Aust. J. Phys.39, 731 (1986)

    Article  ADS  Google Scholar 

  43. K. Kunimatsu, H. Seki, W.G. Golden, J.G. Gordon II, M.R. Philpott: Surf. Sci.158, 596 (1985)

    Article  ADS  Google Scholar 

  44. K.A. Bunding Lee, K. Kunimatsu, J.G. Gordon II, W.G. Golden, H. Seki: J. Electrochem. Soc. (submitted)

  45. K. Hermann, P.S. Bagus, C.J. Nelin: To be published P.S. Bagus, C.J. Nelin, K. Hermann, M.R. Philpott: To be published

  46. K. Hermann, W. Müller, P.S. Bagus: J. Electron Spectrosc. Relat. Phenom.39, 107 (1986)

    Article  Google Scholar 

  47. W. Müller, P.S. Bagus: J. Vac. Sci. Technol. A3, 1623 (1985)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Rights and permissions

Reprints and permissions

About this article

Cite this article

Hermann, K., Bagus, P.S. Local models for the interaction of adsorbates with surfaces. Appl. Phys. A 44, 63–73 (1987). https://doi.org/10.1007/BF00617892

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00617892

PACS

Navigation