Skip to main content
SpringerLink
Log in

Calculation of thermal effects in the photodesorption of NO from NiO(100)

  • Published:
Applied Physics A Aims and scope Submit manuscript

Abstract

The influence of temperature in the photodesorption of NO from a NiO(100)-surface is studied with a two-dimensional quantum wave packet approach. The complete process including laser-induced excitation and subsequent relaxation is treated explicitly from first principles. The electronic quenching caused by the interaction of the excited adsorbate–substrate system with electron–hole-pairs in the surface is treated with the surrogate Hamiltonian approach. We have implemented a parallelization scheme of the wave packet propagation based on a one-dimensional data decomposition to perform simulations in a reasonable computing time. The results are compared with mixed quantum-classical simulations and with experimental measurements. Both desorption yield and mean velocity of the desorbing molecules were enhanced with increasing temperature. The calculated rotational temperatures are consistent with experimental results.

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. T.G. Lee, J.C. Polanyi, Surf. Sci. 462, 36 (2000)

    Article  Google Scholar 

  2. B. Redlich, L. van der Meer, H. Zacharias, G. Meijer, G. von Helden, Nucl. Instrum. Methods A 507, 556 (2003)

    Article  ADS  Google Scholar 

  3. S. Kwiet, D.E. Starr, A. Grujic, M. Wolf, A. Hotzel, Appl. Phys. B 80, 115 (2004)

    Article  ADS  Google Scholar 

  4. A. Abe, K. Yamashita, J. Chem. Phys. 119, 9710 (2003)

    Article  ADS  Google Scholar 

  5. M. Nest, P. Saalfrank, Phys. Rev. B 69, 235405 (2004)

    Article  ADS  Google Scholar 

  6. M.P. de Lara-Castells, J.L. Krause, J. Chem. Phys. 118, 5098 (2003)

    Article  ADS  Google Scholar 

  7. T. Mull, B. Baumeister, M. Menges, H.-J. Freund, D. Weide, C. Fischer, P. Andresen, J. Chem. Phys. 96, 7108 (1992)

    Article  ADS  Google Scholar 

  8. G. Eichhorn, M. Richter, K. Al-Shamery, H. Zacharias, J. Chem. Phys. 111, 386 (1999)

    Article  ADS  Google Scholar 

  9. M. Menges, B. Baumeister, K. Al-Shamery, H.-J. Freund, C. Fischer, P. Andresen, J. Chem. Phys. 101, 3318 (1994)

    Article  ADS  Google Scholar 

  10. H. Zacharias, G. Eichhorn, R. Schliesing, K. Al-Shamery, Appl. Phys. B 68, 605 (1999)

    Article  ADS  Google Scholar 

  11. D. Menzel, R. Gomer, J. Chem. Phys. 41, 3311 (1964)

    Article  Google Scholar 

  12. P.A. Redhead, J. Chem. Phys. 41, 886 (1964)

    Google Scholar 

  13. P.R. Antoniewicz, Phys. Rev. B 21, 3811 (1980)

    Article  ADS  Google Scholar 

  14. J.W. Gadzuk, Surf. Sci. 342, 345 (1995)

    Article  Google Scholar 

  15. R. Baer, R. Kosloff, J. Chem. Phys. 106, 8892 (1997)

    Article  ADS  Google Scholar 

  16. C.P. Koch, T. Klüner, H.-J. Freund, R. Kosloff, J. Chem. Phys. 119, 1750 (2003)

    Article  ADS  Google Scholar 

  17. C.P. Koch, T. Klüner, H.-J. Freund, R. Kosloff, Phys. Rev. Lett. 90, 117601 (2003)

    Article  ADS  Google Scholar 

  18. P. Saalfrank, R. Baer, R. Kosloff, Chem. Phys. Lett. 230, 463 (1994)

    Article  ADS  Google Scholar 

  19. Q.-S. Xin, X.-Y. Zhu, Chem. Phys. Lett. 265, 259 (1997)

    Article  Google Scholar 

  20. S. Thiel, T. Klüner, D. Lemoine, H.-J. Freund, Chem. Phys. 282, 361 (2002)

    Article  Google Scholar 

  21. S. Thiel, T. Klüner, M. Wilde, K. Al-Shamery, H.-J. Freund, Chem. Phys. 228, 185 (1998)

    Article  Google Scholar 

  22. T. Klüner, H.-J. Freund, J. Freitag, V. Staemmler, J. Chem. Phys. 104, 10030 (1996)

    Article  ADS  Google Scholar 

  23. T. Klüner, H.-J. Freund, V. Staemmler, R. Kosloff, Phys. Rev. Lett. 80, 5208 (1998)

    Article  ADS  Google Scholar 

  24. C. Rakete, PhD thesis, Freie Universität Berlin (2004)

  25. C.P. Koch, T. Klüner, R. Kosloff, J. Chem. Phys. 116, 7983 (2002)

    Article  ADS  Google Scholar 

  26. D. Gelman, R. Kosloff, Chem. Phys. Lett. 381, 129 (2003)

    Article  Google Scholar 

  27. D. Gelman, C.P. Koch, R. Kosloff, J. Chem. Phys. 121, 661 (2004)

    Article  ADS  Google Scholar 

  28. H.-J. Freund, Faraday Discuss. 114, 1 (1999)

    Article  MathSciNet  Google Scholar 

  29. G.J.M. Janssen, W.C. Nieuwpoort, Phys. Rev. B 38, 3449 (1988)

    Article  ADS  Google Scholar 

  30. R. Kosloff, J. Phys. Chem. 92, 2087 (1988)

    Article  Google Scholar 

  31. R. Kosloff, Annu. Rev. Phys. Chem. 45, 145 (1994)

    Google Scholar 

  32. G.C. Corey, D. Lemoine, J. Chem. Phys. 97, 4115 (1992)

    Article  ADS  Google Scholar 

  33. G.C. Corey, J.W. Tromp, J. Chem. Phys. 103, 1812 (1995)

    Article  ADS  Google Scholar 

  34. R. Heather, H. Metiu, J. Chem. Phys. 86, 5009 (1987)

    Article  ADS  Google Scholar 

  35. S. Dittrich, H.-J. Freund, C.P. Koch, R. Kosloff, T. Klüner, J. Chem. Phys. 124, 024702 (2006)

    Article  Google Scholar 

  36. Message Passing Interface Forumm, MPI: A Message-Passing Interface Standard, Knoxville, Tennessee, 1995, University of Tennessee

  37. R. Bisseling, Parallel Scientific Computation: A Structured Approach Using BSP and MPI (Oxford Univ. Press, New York, 2004)

    MATH  Google Scholar 

  38. R. Kosloff, H. Tal-Ezer, Chem. Phys. Lett. 127, 223 (1986)

    Article  ADS  Google Scholar 

  39. C. Bach, T. Klüner, A. Groß, Chem. Phys. Lett. 376, 424 (2003)

    Article  Google Scholar 

  40. C. Bach, T. Klüner, A. Groß, Appl. Phys. A 78, 231 (2004)

    Article  ADS  Google Scholar 

  41. H. Kuhlenbeck, R. Jaeger G. Odörfer, G. Illing, M. Menges, T. Mull, H.-J. Freund, M. Pöhlchen, V. Staemmler, S. Witzel, C. Scharfschwerdt, K. Wennemann, T. Liedtke, M. Neumann, Phys. Rev. B 43, 1969 (1991)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Theoretische Chemie, Carl v. Ossietzky Universität Oldenburg, Carl-von-Ossietzky-Str. 9–11, 26129, Oldenburg, Germany

    S. Dittrich & T. Klüner

Authors
  1. S. Dittrich
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. T. Klüner
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to T. Klüner.

Additional information

PACS

79.20.La; 68.43.Tj

Rights and permissions

Reprints and permissions

About this article

Cite this article

Dittrich, S., Klüner, T. Calculation of thermal effects in the photodesorption of NO from NiO(100). Appl. Phys. A 88, 571–577 (2007). https://doi.org/10.1007/s00339-007-4055-0

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00339-007-4055-0

Keywords

Search

Navigation