First-principles calculation of the second harmonic response of Ag(111) and Ag(100) surfaces

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 7, 2005, Pages

  Sánchez, Cristián G ^a   Santos, Elizabeth ^b   Schmickler, Wolfgang ^c  

^a QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

^b UNIVERSIDAD NACIONAL DE CÓRDOBA   (Argentina)

^c UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

SILVER;

ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRODE; NONLINEAR SYSTEM; RESPONSE SURFACE METHOD; SURFACE PLASMON RESONANCE; SURFACE PROPERTY;

EID: 15744381690     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.073404     Document Type: Article

References (37)

1. G. C. Aers and J. E. Inglesfield, Surf. Sci. 217, 367 (1989).
2. M. Weber and A. Liebsch, Phys. Rev. B 35, 7411 (1987).
3. P. Guyot-Sionnest, A. Tadjeddine, and A. Liebsch, Phys. Rev. Lett. 64, 1678 (1990).
4. W. Schmickler and M. Urbakh, Phys. Rev. B 47, 6644 (1993).
5. E. P. M. Leiva and W. Schmickler, Surf. Sci. 291, 226 (1993).
6. J. Rudnick and E. A. Stern, Surf. Sci. 4, 226 (1993).
7. G. Beltramo, E. Santos, and W. Schmickler, Chem. Phys. 447, 473 (1998).
8. G. Beltramo, C. Bilger, B. Pettinger, and W. Schmickler, Chem. Phys. 238, 473 (1998).
9. B. Pettinger, C. Bilger, G. Beltramo, E. Santos, and W. Schmickler, Electrochim. Acta 44, 897 (1998).
10. G. Beltramo, E. Santos, and W. Schmickler, Langmuir 19, 4723 (2003).
11. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
12. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
13. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
14. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
15. A. Alavi, J. Kohanoff, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 73, 2599 (1994).
16. N. D. Mermin, Phys. Rev. 137, A1441 (1965).
17. J. Hutter et al., computer code CPMD version 3.3., MPI, Stuttgart/IBM, Zürich.
18. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
19. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
20. CRC Handbook of Chemistry and Physics, edited by D. R. Lide, 83rd ed. (CRC Press, Boca Raton, FL, 2002).
21. C. Kittel, Introduction to Solid State Physics, 7th ed. (John Wiley and Sons, New York, 1996).
22. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 80, 891 (1998).
23. H. Ishida and A. Liebsch, Phys. Rev. B 66, 155413 (2002).
24. M. Methfessel, D. Hennig, and M. Scheffler, Phys. Rev. B 46, 4816 (1992).
25. G. Cipriani, D. Loffreda, A. D. Corso, S. de Gironcoli, and S. Baroni, Surf. Sci. 501, 182 (2002).
26. J. Xie, S. de Gironcoli, S. Baroni, and M. Scheffler, Phys. Rev. B 59, 970 (1999).
27. A. Y. Lozovoi, A. Alavi, J. Kohanoff, and R. M. Lynden-Bell, J. Chem. Phys. 115, 1661 (2001).
28. A. Y. Lozovoi and A. Alavi, Phys. Rev. B 68, 245416 (2003).
29. T. E. Furtak, Y. Tang, and L. J. Simpson, Phys. Rev. B 46, 1719 (1992).
30. E. P. M. Leiva, Surf. Sci. 83, 335 (1995).
31. E. P. M. Leiva, Chem. Phys. Lett. 187, 143 (1991).
32. L. Reinaudi, M. D. Popolo, and E. Leiva, Surf. Sci. 372, L309 (1997).
33. E. Santos (unpublished).
34. S. Amokrane and J.-P. Badiali, Electrochim. Acta 34, 39 (1989).
35. M. W. Finnis, R. Kaschner, C. Kruse, J. Furthmüller, and M. Scheffler, J. Phys.: Condens. Matter 7, 2001 (1995).
36. i,σ) we calculated the position of the centroid of the charge excess distribution, which at no excess charge corresponds to the position of the classical image plane of the surface (Ref. 35). For zero charge the centroid is located at 1.53 and 1.58 Å for the (100) and (111) surfaces, respectively. This values are in excellent agreement with those obtained by Ishida and Liebsch (Ref. 23) and Aers and Inglesfield (Ref. 1).
37. The average bulk electron density n used in Eq. (2) corresponds to 11 electrons per fee unit cell at the equilibrium lattice parameter obtained from the calculation (n̄=0.097 96 a.u.). Note that only valence electrons are included explicitly in the calculations.