The adsorption of H2O on TiO2 and SnO2(110) studied by first-principles calculations

Surface Science

Volumn 350, Issue 1-3, 1996, Pages 145-158

  Goniakowski, J ^a,b   Gillan, M J ^a  

^a KEELE UNIVERSITY   (United Kingdom)

^b CAMPUS DE LUMINY   (France)

Author keywords

Adatoms; Chemisorption; Density functional calculations; Models of surface chemical reactions; Tin oxides; Titanium oxide

Indexed keywords

BOUNDARY CONDITIONS; CALCULATIONS; CHEMISORPTION; ELECTRON ENERGY LEVELS; ENERGY GAP; MATHEMATICAL MODELS; RELAXATION PROCESSES; SPECTROSCOPY; SURFACE PHENOMENA; SURFACES; TIN COMPOUNDS; TITANIUM OXIDES;

ADATOMS; DENSITY FUNCTIONAL THEORY; FIRST PRINCIPLES CALCULATIONS; PSEUDOPOTENTIAL METHOD; TIN OXIDES; UNSYMMETRICAL DISSOCIATED CONFIGURATION;

WATER ABSORPTION;

EID: 0030129363     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(95)01252-4     Document Type: Article

References (64)

1. J. Goniakowski and C. Noguera, Surf. Sci. 330 (1995) 337.
2. W. Langel and M. Parrinello, Phys. Rev. Lett. 73 (1994) 504.
3. C.A. Scamehorn, N.M. Harrison and M.I. McCarthy, J. Chem. Phys. 101 (1994) 1547.
4. J. Tamaki, M. Nagaishi, Y. Teraoka, N. Miura, N. Yamazoe, K. Moriya and Y. Nakamura, Surf. Sci. 221 (1989) 183.
5. A. Fujishima and K. Honda, Nature 283 (1972) 37.
6. V.E. Henrich, G. Dresselhaus and H.J. Zeiger, Solid State Commun. 24 (1977) 623.
7. R.L. Kurtz, R. Stockbauer, T.E. Madey, E. Román and J.L. de Segovia, Surf. Sci. 218 (1989) 178.
8. J.-M. Pan, B.L. Maschhoff, U. Diebold and I.E. Madey, J. Vac. Sci. Technol. A 10 (1992) 2470.
9. C.A. Muryn, P.J. Hardman, J.J. Crouch, G.N. Raiker and G. Thornton, Surf. Sci. 251/252 (1991) 747.
10. M.B. Hugenschmidt, L. Gamble and C.T. Campbell, Surf. Sci. 302 (1994) 329.
11. G. Munera and F.S. Stone, Disc. Faraday Soc. 52 (1971) 205.
12. P. Jones and J.A. Hockey, Trans. Faraday Soc. 67 (1971) 2669, 2679.
13. V.A. Gercher and D.F. Cox, Surf. Sci. 322 (1995) 177.
14. M.J. Jaycock and J.C.R. Waldsax, J. Chem. Soc. Faraday Trans. I 70 (1974) 1501.
15. M. Tsukada, H. Adachi and C. Satoko, Prog. Surf. Sci. 14 (1983) 113.
16. J. Goniakowski, S. Bouette-Russo and C. Noguera, Surf. Sci. 284 (1993) 315.
17. A. Fahmi and C. Minot, Surf. Sci. 304 (1994) 343.
18. T. Bredow and K. Jug, Surf. Sci. 327 (1995) 398.
19. A. De Vita, M.J. Gillan, J.-S. Lin, M.C. Payne, I. Štich and L.J. Clarke, Phys. Rev. B 46 (1992) 12964.
20. I. Manassidis, A. De Vita, J.-S. Lin and M.J. Gillan, Europhys. Lett. 19 (1992) 605.
21. I. Manassidis, A. De Vita and M.J. Gillan, Surf. Sci. Lett. 285 (1993) L517.
22. M. Ramamoorthy, R.D. King-Smith and D. Vanderbilt, Phys. Rev. B 49 (1994) 7709.
23. M. Ramamoorthy, D. Vanderbilt and R.D. King-Smith, Phys. Rev. B 49 (1994) 16721.
24. I. Manassidis and M.J. Gillan, Phys. Rev. B, submitted.
25. I. Manassidis, J. Goniakowski, L.N. Kantorovich and M.J. Gillan, Surf. Sci., 339 (1995) 258.
26. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
27. J.P. Perdew, Phys. Rev. B 33 (1986) 8822. Phys. Rev. B 34 (1986) 7406(E).
28. J.P. Perdew, Phys. Rev. B 33 (1986) 8822. Phys. Rev. B 34 (1986) 7406(E).
29. P. Hohenberg and W. Kohn, Phys. Rev. 136 (1964) B864.
30. W. Kohn and L.J. Sham, Phys. Rev. 140 (1965) A1133.
31. R.O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61 (1989) 689.
32. M.J. Gillan, in Proc. NATO ASI on Computer Simulation in Material Science, Aussois, March 1991, Eds. M. Mayer and V. Pontikis (Dordrecht, Kluwer, 1991) p. 257.
33. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045.
34. L.J. Clarke, I. Štich and M.C. Payne, Comput. Phys. Commun. 72 (1992) 14.
35. D.C. Langreth and M.J. Mehl, Phys. Rev. B 20 (1983) 1809.
36. C.D. Hu and D.C. Langreth, Phys. Scr. 32 (1985) 391.
37. J.P. Perdew and Y. Wang, Phys. Rev. B 33 (1986) 8800.
38. F.W. Kutzler and G.S. Painter, Phys. Rev. B 37 (1988) 2850.
39. P. Boschan and H. Gollisch, Z. Phys. D 17 (1990) 127.
40. P. Młynarski and D.R. Salahub, Phys. Rev. B 43 (1991) 1399.
41. A. García, C. Elsässer, J. Zhu, S.G. Louie and M.L. Cohen, Phys. Rev. B 46 (1992) 9829.
42. X.J. Kong, C.T. Chan, K.M. Ho and Y.Y. Ye, Phys. Rev. B 42 (1990) 9357.
43. G. Ortiz, Phys. Rev. B 45 (1992) 11328.
44. J.A. White, D.M. Bird, M.C. Payne and I. Štich, Phys. Rev. Lett. 73 (1994) 1404.
45. P. Hu, D.A. King, S. Crampin, M.H. Lee and M.C. Payne, Chem. Phys. Lett. 230 (1994) 501.
46. P.H.T. Philipsen, G. Tevelde and E.J. Baerends, Chem. Phys. Lett. 226 (1994) 583.
47. K. Gundersen, K.W. Jacobsen, J.K. Norskov and B. Hammer, Surf. Sci. 304 (1994) 131.
48. J. Goniakowski, J.M. Holender, L.N. Kantorovich, M.J. Gillan and J.A. White, Phys. Rev. B, accepted for publication.
49. J.A. White and D.M. Bird, Phys. Rev. B 50 (1994) 4954.
50. D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45 (1980) 566.
51. L. Kleinman and D.M. Bylander, Phys. Rev. Lett., 48 (1982) 1425.
52. J.-S. Lin, A. Qteish, M.C. Payne and V. Heine, Phys. Rev. B 47 (1993) 4174.
53. O. Jepsen and O.K. Andersen, Solid State Commun. 9 (1971) 1763.
54. G. Lehmann and M. Taut, Phys. Stat. Sol. 54 (1972) 469.
55. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13 (1976) 5188.
56. R. Wyckoff, Crystal Structures, 2nd. ed., vol. 1 (Wiley, Interscience, New York, 1964).
57. M. Leslie and M.J. Gillan, J. Phys. C: Solid State Phys. 18 (1985) 973.
58. D. Eisenberg, W. Kauzmann, The Structure and Properties of Water (Oxford University Press, 1969).
59. G. Herzberg, Spectra of Diatomic Molecules, 2nd ed. (Van Nostrand, Princeton, 1950).
60. CRC Handbook of Chemistry and Physics, 76th edition, Ed. D.R. Lide (CRC Press, New York 1995).
61. R.E. Ballard, Photoelectron Spectroscopy and Molecular Orbital Theory (Hilger, Bristol, 1978).
62. E. Knözinger, K.-H. Jacob, S. Singh and P. Hofmann, Surf. Sci. 290 (1993) 388.
63. K. Hermansson, J. Chem. Phys. 95 (1991) 3578.
64. P.A. Redhead, Vacuum 12 (1962) 203.