Skip to main content
SpringerLink
Log in

Chemical dynamics at surfaces

  • Published:
Catalysis Letters Aims and scope Submit manuscript

Abstract

The current status of molecular dynamics simulations of chemical processes at surfaces is assessed. Limitations of the method are discussed, and recent progress towards overcoming the limitations is described. The reliability and depth of understanding achievable through interplay between simulation and experiment is illustrated by a simple example, the trapping of Ar on a Pt(111) crystal surface. The prognosis for extending these techniques to chemically reacting systems in “real” environments is addressed.

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

Access this article

Log in via an institution

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

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. See, e.g., A.W. Adamson,Physical Chemistry of Surfaces, 4th ed. (Wiley, New York, 1982), p. 612.

    Google Scholar 

  2. J.C. Tully, Annual Review of Physical Chemistry 81 (1980) 319.

    Google Scholar 

  3. J.C. Tully, in:Many Body Phenomena at Surfaces, eds. D. Langreth and H. Suhl (Academic Press, New York, 1984) pp. 377–401.

    Google Scholar 

  4. D.W. Brenner and B.J. Garrison, Advances in Chemical Physics 76 (1989) 281.

    Google Scholar 

  5. C.-Y. Lee and A.E. DePristo, Journal of Chemical Physics 85 (1986) 4161.

    Google Scholar 

  6. J.A. Barker and D.J. Auerbach, Space Science Report 4 (1985) 1.

    Google Scholar 

  7. M.C. Lin and G. Ertl, Annual Review of Physical Chemistry 37 (1986) 587.

    Google Scholar 

  8. J. Kushick and B.J. Berne, in:Statistical Mechanics, Part B, ed. B.J. Berne (Plenum, New York, 1977), p. 41.

    Google Scholar 

  9. M.S. Daw and M.I. Baskes, Physical Review B 29 (1984) 6443.

    Google Scholar 

  10. J.K. Norskov, Journal of Chemical Physics 90 (1989) 7461.

    Google Scholar 

  11. S.A. Adelman and B. Garrison, Journal of Chemical Physics 65 (1976) 3751.

    Google Scholar 

  12. J.D. Doll and D.R. Dion, Journal of Chemical Physics 65 (1976) 3762.

    Google Scholar 

  13. J.C. Tully, Journal of Chemical Physics 73 (1980) 1975.

    Google Scholar 

  14. R. Kubo, Rep. Progr. Theor. Phys. 29 (1966) 255.

    Google Scholar 

  15. J.C. Keck, Advances in Chemical Physics 13 (1967) 85.

    Google Scholar 

  16. J.B. Anderson, Journal of Chemical Physics 58 (1973) 4684.

    Google Scholar 

  17. C.H. Bennett,Algorithms for Chemical Computation, ed. R.E. Christofferson (American Chemical Society, Washington, D.C., 1977).

    Google Scholar 

  18. E.K. Grimmelmann, J.C. Tully and E. Helfand, Journal of Chemical Physics 74 (1981) 5300.

    Google Scholar 

  19. C. Lim and J.C. Tully, Journal of Chemical Physics 85 (1986) 7423.

    Google Scholar 

  20. For one possible formulation, see: G.A. Voth, D. Chandler and W.H. Miller, Journal of Chemical Physics 91 (1987) 7749.

    Google Scholar 

  21. J.C. Tully, Journal of Chemical Physics 93 (1990) 1061.

    Google Scholar 

  22. F. Webster, P.J. Rossky and R.A. Friesner, Comp. Phys. Comm., in press.

  23. J.C. Tully, Surface Science 111 (1981) 461.

    Google Scholar 

  24. C.B. Mullins, C.T. Rettner, D.J. Auerbach and W.H. Weinberg, Chemical Physics Letters 163 (1989) 111.

    Google Scholar 

  25. C.R. Arumainayagam, R.J. Madix, M.C. McMaster, V.M. Suzawa and J.C. Tully, Space Science 226 (1990) 180.

    Google Scholar 

  26. M. Head-Gordon, J.C. Tully, C.T. Rettner, C.B. Mullins and D.J. Auerbach, Journal of Chemical Physics 94 (1991) 1516.

    Google Scholar 

  27. K. Schonhammer and O. Gunnarson, Z. Physik 38 (1980) 127.

    Google Scholar 

  28. M. Head-Gordon, J.C. Tully, H. Schlichting and D. Menzel, unpublished.

  29. A.C. Kummel, G.O. Sitz, R.N. Zare and J.C. Tully, Journal of Chemical Physics 89 (1988) 6947.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. AT&T Bell Laboratories, 07974, Murray Hill, N.J., USA

    John C. Tully

Authors
  1. John C. Tully
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Tully, J.C. Chemical dynamics at surfaces. Catal Lett 9, 205–217 (1991). https://doi.org/10.1007/BF00773179

Download citation

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00773179

Keywords

Search

Navigation