LCAO-LDA study of the chemisorption of formate on Cu(110) and Ag(110) surfaces

Journal of the Chemical Society - Faraday Transactions

Volumn 94, Issue 6, 1998, Pages 797-804

  Casarin, Maurizio ^a   Maccato, Chiara ^a   Vittadini, Andrea ^b  

^a UNIVERSITY OF PADOVA   (Italy)

^b CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748732438     PISSN: 09565000     EISSN: None     Source Type: Journal    
DOI: 10.1039/a706887e     Document Type: Article

References (56)

1. B. A. Sexton, Surf. Sci., 1979, 88, 319.
2. M. Bowker and R. J. Madix, Surf. Sci., 1981, 102, 542.
3. B. E. Hayden, K. Prince, D. P. Woodruff and A. M. Bradshaw, Surf. Sci., 1983, 133, 589.
4. M. Bowker, S. Haq, R. Holroyd, P. M. Parlett, S. Poulston and N Richardson, J. Chem. Soc., Faraday Trans., 1996, 92, 4683.
5. D. A. Outka, R. J. Madix and J. Stohr, Surf. Sci., 1985, 164, 235.
6. J. Stöhr, R. J. Madix, D. A. Outka and U. Dobler, Phys. Rev. Lett., 1985, 54, 1256.
7. A. Puschmann, J. Haase, M. D. Crapper, C. E. Riley and D. P. Woodruff, Phys. Rev. Lett., 1985, 54, 2250.
8. M. D. Crapper, C. E. Riley and D. P. Woodruff, Phys. Rev. Lett., 1986, 57, 2598.
9. M. D. Crapper, C. E. Riley, D. P. Woodruff, A. Puschmann and J. Haase, Surf. Sci., 1986, 171, 1.
10. M. D. Crapper, C. E. Riley and D. P. Woodruff, Surf. Sci., 1987, 184, 121.
11. Th. Lindner, J. Sommers, A. M. Bradshaw and G. P. Williams, Surf. Sci., 1987, 185, 75.
12. P. Hofmann and D. Menzel, Surf. Sci., 1987, 191, 353.
13. D. P. Woodruff, C. F. McConville, A. L. D. Kilcoyne, Th. Lindner, J. Somers, M. Surman, G. Paolucci and A. M. Bradshaw, Surf. Sci., 1988, 201, 228.
14. L. S. Caputi, G. Chiarello, M. G. Lancelotti, G. A. Rizzi, M. Sambi and G. Granozzi, Surf. Sci., 1993, 291, L756.
15. M. Sambi, G. Granozzi, M. Casarin, G. A. Rizzi, A. Vittadini, L. S. Caputi and G. Chiarello, Surf. Sci., 1994, 315, 309.
16. B. A. Sexton and R. J. Madix, Surf. Sci., 1981, 105, 177.
17. J. McCarty, J. Falconer and R. J. Madix, J. Catal., 1973, 31, 316.
18. M. A. Barteau, M. Bowker and R. J. Madix, Surf. Sci., 1980, 94, 303.
19. A. G. Sault and R. J. Madix, Surf. Sci., 1986, 176, 415.
20. P. A. Stevens, R. J. Madix and J. Stöhr, Surf. Sci., 1990, 230, 1.
21. M. Casarin, G. Granozzi, M. Sambi, E. Tondello and A. Vittadini, Surf. Sci., 1994, 307-309, 95.
22. B. Delley, J. Chem. Phys., 1990, 92, 508.
23. The nearest neighbour Cu-Cu internuclear distance on the Cu(100) and Cu(110) surfaces is the same.
24. Handbook of Chemistry and Physics, CRC Press, Boca Raton, FL, 64th edn., 1984.
25. H. Nakatsuji, M. Yoshimoto, M. Hada, K. Domen and C. Hirose, Surf. Sci., 1995, 336, 232.
26. M. A. Szymanski and M. J. Gillan, Surf. Sci., 1996, 367, 135.
27. H. Nakatsuji, M. Yoshimoto, Y. Umemura, S. Takagi and M. Hada, J. Phys. Chem., 1996, 100, 694.
28. S. A. Chambers, S. Thevuthasan, Y. J. Kim, G. S. Herman, Z. Wang, E. Tober, R. Ynzunza, J. Morais, C. H. F. Peden, K. Ferris and C. S. Fadley, Chem. Phys. Lett., 1997, 267, 51.
29. 13,15
30. W. S. Sim, P. Gardner and D. A. King, J. Phys. Chem., 1996, 100, 12509.
31. The nearest neighbour Ag-Ag distance is the same on the Ag(110) and Ag(111) surfaces.
32. 2+. Furthermore, the basis sets of the O and C atoms, besides the virtual 2s and 2p NAOs relative to the double charged species, included a single hydrogenic 3d NAO obtained by using Z = 5.
33. 1 symmetry. The evaluation of vibrational frequencies by employing the same clusters adopted to obtain binding energies and optimized geometrical parameters is beyond the capability of our computational resources.
34. J. Ushio, I. Papai, A. St-Amant and D. R. Salahub, Surf. Sci. Lett., 1992, 262, L135.
35. R. S. Mulliken, J. Chem. Phys., 1955, 23, 1833.
36. 41
37. V. L. Moruzzi, A. R. Williams and J. F. Janak, Phys. Rev. B, 1977, 15, 2854.
38. H. B. Michaelson, J. Appl. Phys., 1977, 48, 4729.
39. S. Hüfner, G. K. Wertheim, N. V. Smith and M. M. Traum, Solid State Commun., 1972, 11, 323.
40. C. N. Berglund and W. W. Spicer, Phys. Rev. A, 1964, 136, 1044.
41. T. C. Koopmans, Physica, 1933, 1, 104.
42. b oscillations.
43. B. Delley, D. E. Ellis, A. J. Freeman, E. J. Baerends and D. Post, Phys. Rev. B, 1983, 27, 2132.
44. (a) S. D. Peyerimhoff, P. S. Skell, D. D. May and R. J. Buenker, J. Am. Chem. Soc., 1982, 104, 4515;
45. (b) D. Feller, E. S. Huyser, W. T. Borden and E. R. Davidson, J. Am. Chem. Soc., 1983, 105, 1459.
46. 1.
47. b on passing from the BB to the BC site or on moving from one substrate to the other are reproduced well.
48. M. A. Barteau and R. J. Madix. Surf Sci., 1982, 120, 262.
49. 2 MOs are O-C-O totally bonding and non-bonding, respectively. In the surface HCOO, they are parallel to the metallic substrate.
50. - point directly toward the M atoms of the metallic substrate.
51. 51
52. M. Casarin, C. Maccato and A. Vittadini, Chem. Phys. Lett., 1997, 280, 53.
53. 1 3d peak.
54. 1 4s AOs.
55. + linear combinations.
56. R. W. Joyner and M. W. Roberts, Proc. R. Soc. London, Ser. A, 1976, 350, 107.