Time-dependent density-functional molecular-dynamics study of the isotope effect in chemicurrents

Surface Science

Volumn 600, Issue 23, 2006, Pages 5068-5073

  Lindenblatt, M ^a   Pehlke, E ^a  

^a UNIVERSITY OF KIEL   (Germany)

Author keywords

Aluminum; Chemisorption; Computer simulations; Energy dissipation; Hydrogen atom; Molecular dynamics; Time dependent density functional calculations

Indexed keywords

ALUMINUM; CHEMISORPTION; COMPUTER SIMULATION; ENERGY DISSIPATION; ISOTOPES; PROBABILITY DENSITY FUNCTION; SURFACE STRUCTURE;

CHEMICURRENTS; HYDROGEN ATOMS; TIME-DEPENDENT DENSITY FUNCTIONAL CALCULATIONS;

MOLECULAR DYNAMICS;

EID: 33751413984     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2006.08.034     Document Type: Article

References (26)

1. Greber T. Surf. Sci. Rep. 28 (1997) 1
2. Kasemo B. Surf. Sci. 363 (1996) 22
3. White J.D., Chen J., Matsiev D., Auerbach D.J., and Wodtke A.M. Nature 433 (2005) 503
4. Behler J., Delley B., Lorenz S., Reuter K., and Scheffler M. Phys. Rev. Lett. 94 (2005) 036104
5. Luntz A.C., and Persson M. J. Chem. Phys. 123 (2005) 074704
6. Nienhaus H., Bergh H.S., Gergen B., Majumdar A., Weinberg W.H., and McFarland E.W. Phys. Rev. Lett. 82 (1999) 446
7. Gergen B., Nienhaus H., Weinberg W.H., and McFarland E.W. Science 294 (2001) 2521
8. Nienhaus H. Surf. Sci. Rep. 45 (2002) 1
9. Nienhaus H., Bergh H.S., Gergen B., Majumdar A., Weinberg W.H., and McFarland E.W. Surf. Sci. 445 (2000) 335
10. Gadzuk J.W. J. Phys. Chem. B 106 (2002) 8265
11. Trail J.R., Graham M.C., Bird D.M., Persson M., and Holloway S. Phys. Rev. Lett. 88 (2002) 166802
12. Trail J.R., Bird D.M., Persson M., and Holloway S. J. Chem. Phys. 119 (2003) 4539
13. Baer R., and Siam N. J. Chem. Phys. 121 (2004) 6341
14. van Heys J., Lindenblatt M., and Pehlke E. Phase Trans. 78 (2005) 773
15. M. Lindenblatt, J. van Heys, E. Pehlke, Surf. Sci., in press, doi:10.1016/j.susc.2006.01.066.
16. Mizielinski M.S., Bird D.M., Persson M., and Holloway S. J. Chem. Phys. 122 (2005) 084710
17. Brako R., and Newns D.M. Rep. Prog. Phys. 52 (1989) 655
18. Runge E., and Gross E.K.U. Phys. Rev. Lett. 52 (1984) 997
19. Marques M.A.L., and Gross E.K.U. Annu. Rev. Phys. Chem. 55 (2004) 427
20. Gunnarsson O., and Schönhammer K. Phys. Rev. B 25 (1982) 2514
21. Schönhammer K., and Gunnarsson O. Phys. Rev. B 27 (1983) 5113
22. Bockstedte M., Kley A., Neugebauer J., and Scheffler M. Comp. Phys. Commun. 107 (1997) 187
23. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
24. Bachelet G.B., Hamann D.R., and Schlüter M. Phys. Rev. B 26 (1982) 4199
25. Fuchs M., and Scheffler M. Comp. Phys. Commun. 119 (1999) 67
26. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188