Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 19, 2004, Pages

  Bonini, N ^a   Kokalj, A ^a,b   Dal Corso, A ^a   De Gironcoli, S ^a   Baroni, S ^a  

^a DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^b JO EF STEFAN INSTITUTE   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

OXYGEN; SILVER;

ADSORPTION; ARTICLE; DENSITY FUNCTIONAL THEORY; DYNAMICS; ELECTRONICS; ENERGY; GEOMETRY; MATHEMATICAL ANALYSIS; OXIDATION; VIBRATION;

EID: 42749108887     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.195401     Document Type: Article

References (39)

1. R.A. van Santen and H.P.C.E. Kuipers, Adv. Catal. 35, 265 (1987).
2. B. Hammer, Surf. Sci. 459, 323 (2000).
3. P.J. Feibelman, S. Esch, and T. Michely, Phys. Rev. Lett. 77, 2257 (1996).
4. A. KokaIj, A. Dal Corso, S. de Gironcoli, and S. Baroni, J. Phys. Chem. B 106, 9839 (2002).
5. S. Dahl, A. Logadottir, R.C. Egeberg, J.H. Larsen, I. Chorkendorff, E. Törnqvist, and J.K. Norskov, Phys. Rev. Lett. 83, 1814 (1999).
6. T. Zambelli, J. Wintterlin, J. Trost, and G. Ertl, Science 273, 1688 (1996).
7. P. Gambardella, Ž. Šljivančanin, B. Hammer, M. Blanc, K. Kuhnke, and K. Kern, Phys. Rev. Lett. 87, 056103 (2001).
8. R.C. Egeberg, S. Dahl, A. Logadottir, J.H. Larsen, J.K. Nørskov, and I. Chorkendorff, Surf. Sci. 491, 183 (2001).
9. L. Savio, L. Vattuone, and M. Rocca, Phys. Rev. Lett. 87, 276101 (2001).
10. L. Savio, L. Vattuone, and M. Rocca, J. Phys.: Condens. Matter 14, 6065 (2002).
11. L. Vattuone, L. Savio, and M. Rocca, Phys. Rev. Lett. 90, 228302 (2003).
12. F. Bautier de Mongeot, A. Cupolillo, U. Valbusa, and M. Rocca, Chem. Phys. Lett. 302, 302 (1999).
13. L. Vattuone, U. Valbusa, and M. Rocca, Surf. Sci. Lett. 317, L1120 (1994).
14. R. Courths, S. Hüfner, P. Kemkes, and G. Wiesen, Surf. Sci. 376, 43 (1997).
15. T. Schimizu and M. Tsukada, Surf. Sci. Lett. 295, L1017 (1993).
16. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
17. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987).
18. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B 43, 7231 (1991).
19. A. Dal Corso, A. Pasquarello, and A. Baldereschi, Phys. Rev. B 56, R11 369 (1997); A. Dal Corso, ibid. 64, 235118 (2001).
20. A. Dal Corso, A. Pasquarello, and A. Baldereschi, Phys. Rev. B 56, R11 369 (1997); A. Dal Corso, ibid. 64, 235118 (2001).
21. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001).
22. D. Vanderbilt, Phys. Rev. B 41, R7892 (1990).
23. G. Cipriani, D. Loffreda, A. Dal Corso, S. de Gironcoli, and S. Baroni, Surf. Sci. 501, 182 (2002).
24. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
25. M. Methfessel and A.T. Paxton, Phys. Rev. B 40, 3616 (1989).
26. S. Baroni, A. Dal Corso, S. de Gironcoli, and P. Giannozzi, PWscf and PHONON: Plane-wave pseudo-potential codes, http://www.pwscf.org/ (2001).
27. A. Kokalj, J. Mol. Graphics Modell. 17, 176 (1999); A. Kokalj and M. Causà, http://www.xcrysden.org/ (2003).
28. A. Kokalj, J. Mol. Graphics Modell. 17, 176 (1999); A. Kokalj and M. Causà, http://www.xcrysden.org/ (2003).
29. l=i,j,k values] such mesh coincides with the Monkhorst-Pack mesh (Ref. 23).
30. 2 bond energy closer to the values reported by Hammer (Ref. 29). Note that in our calculation the nonspherical density for the oxygen atom is taken into account.
31. B. Hammer, L.B. Hansen, and J.K. Nørskov, Phys. Rev. B 59, 7413 (1999).
32. The coverage is defined as the number of oxygen atoms divided by the number of Ag surface atoms in the unit cell.
33. AgR-AgB are averaged distances.
34. B. Hammer and J.K. Nørskov, in Chemisorption and Reactivity on Supported Cluster and Thin Films, edited by R.M. Lambert and G. Pacchioni (Kluwer Academic, The Netherlands, 1997), pp. 285-351.
35. M. Canepa, P. Cantini, F. Fossa, L. Mattera, and S. Terreni, Phys. Rev. B 47, 15 823 (1993).
36. H. Katagiri, T. Uda, and K. Terakura, Surf. Sci. 424, 322 (1999).
37. D. Sekiba, H. Nakamizo, R. Ozawa, Y. Gunji, and H. Fukutani, Surf. Sci. 449, 111 (2000).
38. F. Stietz, A. Pantförder, J.A. Schaefer, G. Meister, and A. Goldmann, Surf. Sci. 318, L1201 (1994).
39. D. Loffreda, A. Dal Corso, S. Baroni, L. Savio, L. Vattuone, and M. Rocca, Surf. Sci. 530, 26 (2003).