Density-functional study of Cu atoms, monolayers, films, and coadsorbates on polar ZnO surfaces

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 23, 2004, Pages

  Meyer, B ^a   Marx, D ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER; OXYGEN; ZINC OXIDE;

ARTICLE; BINDING AFFINITY; CATALYSIS; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONICS; FILM; MATHEMATICAL ANALYSIS; QUANTUM MECHANICS; SURFACE PROPERTY;

EID: 42749100829     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.235420     Document Type: Article

References (47)

1. C. N. Satterfield, Heterogeneous Catalysis in Industrial Practice (McGraw-Hill, New York, 1991).
2. J. B. Hansen, Handbook of Heterogeneous Catalysis, edited by G. Ertl, H. Knötzinger, and J. Weitkamp (Wiley-VCH, Weinheim, 1997).
3. J. A. Rodriguez and C. T. Campbell, J. Phys. Chem. 91, 6648 (1987).
4. C. T. Campbell, Surf. Sci. Rep. 27, 1 (1997).
5. K. H. Ernst, A. Ludviksson, R. Zhang, J. Yoshihara, and C. T. Campbell, Phys. Rev. B 47, 13 782 (1993).
6. J. Yoshihara, J. M. Campbell, and C. T. Campbell, Surf. Sci. 406, 235 (1998).
7. J. Yoshihara, S. C. Parker, and C. T. Campbell, Surf. Sci. 439, 153 (1999).
8. N. Jedrecy, S. Gallini, M. Sauvage-Simkin, and R. Pinchaux, Phys. Rev. B 64, 085424 (2001).
9. L. V. Koplitz, O. Dulub, and U. Diebold, J. Phys. Chem. B 107, 10 583 (2003).
10. O. Dulub, L. A. Boatner, and U. Diebold, Surf. Sci. 504, 271 (2002).
11. K. M. Neyman, S. Vent, G. Pacchioni, and N. Rösch, Nuovo Cimento D 19, 1743 (1997).
12. V. Musolino, A. Selloni, and R. Car, J. Chem. Phys. 108, 5044 (1998).
13. V. Musolino, A. Dal Corso, and A. Selloni, Phys. Rev. Lett. 83, 2761 (1999).
14. V. Musolino, A. Selloni, and R. Car, Phys. Rev. Lett. 83, 3242 (1999).
15. A. V. Matveev, K. M. Neyman, G. Pacchioni, and N. Rösch, Chem. Phys. Lett. 299, 603 (1999).
16. N. Lopez, F. Illas, N. Rösch, and G. Pacchioni, J. Chem. Phys. 110, 4873 (1999).
17. E. Wahlström, N. Lopez, R. Schaub, P. Thostrup, A. Ronnau, C. Africh, E. Lægsgaard, J. K. Nørskov, and F. Besenbacher, Phys. Rev. Lett. 90, 026101 (2003).
18. M. W. Finnis, Philos. Mag. Lett. 73, 377 (1996).
19. I. G. Batirev, A. Alavi, and M. W. Finnis, Phys. Rev. Lett. 82, 1510 (1999).
20. S. Köstlmeier, C. Elsässer, B. Meyer, and M. W. Finnis, Phys. Status Solidi A 166, 417 (1998).
21. M. W. Finnis, Phys. Status Solidi A 166, 397 (1998).
22. R. W. Nosker, P. Mark, and J. D. Levine, Surf. Sci. 19, 291 (1970).
23. C. Noguera, J. Phys.: Condens. Matter 12, R367 (2000).
24. B. Meyer, Phys. Rev. B 69, 045416 (2004).
25. S. T. Bromley, S. A. French, A. A. Sokol, C. R.A. Catlow, and P. Sherwood, J. Phys. Chem. B 107, 7045 (2003).
26. K. Fink, A. Schwaebe, and I. Hegemann (unpublished).
27. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).
28. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).
29. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396 (1997).
30. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396 (1997).
31. B. Meyer, C. Elsässer, and M. Fähnle, FORTRAN 90 program for mixed-basis pseudopotential calculations for crystals, Max-Planck Institut für Metallforschung, Stuttgart.
32. D. Vanderbilt, Phys. Rev. B 32, 8412 (1985).
33. B. Meyer and D. Marx, Phys. Rev. B 67, 035403 (2003).
34. L. Bengtsson, Phys. Rev. B 59, 12301 (1999).
35. B. Meyer and D. Vanderbilt, Phys. Rev. B 63, 205426 (2001).
36. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
37. In the MC-CEPA calculations small core pseudopotentials of the Stuttgart group (Ref. 36) together with the pseudopotential basis set of Stoll (Ref. 36) for Zn and Cu and the 9s5p basis set of Huzinaga contracted to 6s3p for O were used. At the adsorption site two sets of f functions with exponents of 2.0 and 0.4 were added for Zn and Cu and semidiffuse s and p functions with exponent 0.1 and d functions with exponent 0.8 for O were included. The valence orbitals of the whole system were localized by a Foster-Boys localization procedure and only the valence electrons of the Cu atom (3d,4s) and the respecfive adsorption site (Zn 3d, 0 2s+2p) were correlated. The full Boys-Bernadi counterpoise correction was applied to correct the binding energies for the basis set superposition error.
38. M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys. 86, 866 (1987).
39. R. Fink and V. Staemmler, Theor. Chim. Acta 87, 129 (1993).
40. A. Wander, F. Schedin, P. Steadman, A. Norris, R. McGrath, T. S. Turner, G. Thornton, and N. M. Harrison, Phys. Rev. Lett. 86, 3811 (2001).
41. B. Meyer and D. Marx (unpublished).
42. O. Dulub, U. Diebold, and G. Kresse, Phys. Rev. Lett. 90, 016102 (2003).
43. G. Kresse, O. Dulub, and U. Diebold, Phys. Rev. B 68, 245409 (2003).
44. M. Kunat, St. Gil Girol, Th. Becker, U. Burghaus, and Ch. Wöll, Phys. Rev. B 66, 081402 (2002).
45. V. Staemmler, K. Fink, B. Meyer, D. Marx, M. Kunat, S. Gil Girol, U. Burghaus, and Ch. Wöll, Phys. Rev. Lett. 90, 106102 (2003).
46. B. Meyer and D. Marx, J. Phys.: Condens. Matter 15, L89 (2003).
47. S. Shi, C. Shi, K. Fink, and V. Staemmler, Chem. Phys. 287, 183 (2003).