Significance of single-electron energies for the description of CO on Pt(111)

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 7, 2003, Pages

  Kresse, G ^a   Gil, A ^b   Sautet, P ^c  

^a UNIVERSITY OF VIENNA   (Austria)

^b UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^c CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON MONOXIDE; PLATINUM DERIVATIVE;

ADSORPTION; ARTICLE; DENSITY; ELECTRON TRANSPORT; ENERGY; MATHEMATICAL ANALYSIS; MOLECULAR INTERACTION; MOLECULAR MODEL; PHYSICS; SURFACE PROPERTY;

EID: 4644301517     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.073401     Document Type: Article

References (27)

1. P. Feibelman, B. Hammer, J.K. Nørskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic, J. Phys. Chem. B 105, 4018 (2001).
2. A. Baro and H. Ibach, J. Chem. Phys. 71, 4812 (1979).
3. H. Steininger, S. Lehwald, and H. Ibach, Surf. Sci. 123, 264 (1982).
4. G.S. Blackman, H.L. Xu, D.F. Ogletree, M.A. van Hove, and G.A. Somorjai, Phys. Rev. Lett. 61, 2352 (1988).
5. Y. Gauthier, M. Schmid, S. Padovani, E. Lundgren, V. Bus, G. Kresse, J. Redinger, and P. Varga, Phys. Rev. Lett. 87, 036103 (2001).
6. A. Gil, A. Clotet, J.M. Ricart, G. Kresse, M. García-Hernández, N. Rösch, and P. Sautet, Surf. Sci. 530, 71 (2003).
7. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996);
8. G. Kresse J. Furthmüller Phys. Rev. B 54, 11-169 (1996).
9. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1998).
10. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
11. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
12. G. Blyholder, J. Phys. Chem. 68, 2772 (1964).
13. A. Föhlisch, M. Nyberg, J. Hasselström, O. Karis, L.G.M. Pettersson, and A. Nilsson, Phys. Rev. Lett. 85, 3309 (2000).
14. H. Aizawa and S. Tsuneyuki, Surf. Sci. 399, L 364 (1998).
15. B. Hammer and J.K. Nørskov, Adv. Catal. 45, 47 (2000).
16. I. Grinberg, Y. Yourdshahyan, and A.M. Rappe, J. Chem. Phys. 117, 2264 (2002).
17. B. Hammer, L.B. Hansen, and J.K. Nørskov, Phys. Rev. B 59, 7413 (1999).
18. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton, Phys. Rev. B 57, 1505 (1998).
19. C. Lu, I.C. Lee, R.I. Masel, A. Wieckowski, and C. Rice, J. Phys. Chem. A 106, 3084 (2002).
20. D.A. Kyser and R.I. Masel, J. Vac. Sci. Technol. A 4, 1431 (1986).
21. M.O. Pedersen et al., Chem. Phys. Lett. 299, 403 (1999).
22. T. Zeigler, Chem. Rev. (Washington, D.C.) 91, 651 (1991).
23. A. Eichler and J. Hafner, J. Chem. Phys. 109, 5585 (1998).
24. A. Beutler et al., Surf. Sci. 396, 117 (1998).
25. P.J. Stevens, F.J. Devlin, C.F. Chablowski, and M.J. Frisch, J. Phys. Chem. 80, 11623 (1994).
26. J.P. Perdew, R.G. Parr, M. Levy, and J.L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).
27. J.P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983).