First-principles molecular dynamics simulation of water dissociation on TiO2 (110)

Chemical Physics Letters

Volumn 261, Issue 3, 1996, Pages 246-252

  Lindan, P J D ^a   Harrison, N M ^a   Holender, J M ^b   Gillan, M J ^b  

^a DARESBURY LABORATORY   (United Kingdom)

^b KEELE UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030592403     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(96)00934-7     Document Type: Article

References (35)

1. [1] A. Fujishima and K. Honda, Nature 238 (1972) 37.
2. [2] V.E. Henrich and P.A. Cox, The surface science of metal oxides (Cambridge Univ. Press, Cambridge, 1994).
3. [3] M.A. Henderson, Surf. Sci., in press.
4. [4] P. Jones and J.A. Hockey, Trans. Farad. Soc. 67 (1971) 2669, 2679.
5. [5] R.L. Kurtz, R. Stockbauer, T.E. Madey, E. Román and J.L. de Segovia, Surf. Sci. 218 (1989) 178.
6. [6] M.B. Hugenschmidt, L. Gamble and C.T. Campbell, Surf. Sci 302 (1994) 329.
7. [7] J. Goniakowski, S. Bouette-Russo and C. Noguera, Surf. Sci. 284 (1993) 315.
8. [8] J. Goniakowski and C. Noguera, Surf. Sci. 330 (1995) 337.
9. [9] T. Bredow and K. Jug, Surf. Sci. 327 (1995) 398.
10. [10] A. Fahmi and C. Minot, Surf. Sci. 304 (1994) 343.
11. [11] R. Car and M. Parrinello, Phys. Rev. Lett. 55 (1985) 22.
12. [12] L.J. Clarke, I. Śtich and M.C. Payne, Comp. Phys. Comm. 72 (1992) 14.
13. [13] M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045.
14. [14] M.J. Gillan, in: Computer simulation in materials science, eds. M. Meyer and V. Pontikis (Kluwer, Dordrecht, 1991) pp. 257.
15. [15] M.J. Gillan, I. Manassidis and A. De Vita, Phil. Mag. B 69 879 (1994) 879.
16. [16] K.M. Glassford and J.R. Chelikowsky, Phys. Rev. B 47 (1993) 12550.
17. [17] M. Ramamoorthy, D. Vanderbilt and R.D. King-Smith, Phys. Rev. B 49 (1994) 16721.
18. [18] J. Goniakowski, J.M. Holender, L.N. Kantorovich, M.J. Gillan and J.A. White, Phys. Rev. B 53 (1996) 957.
19. [19] P.J.D. Lindan, N.M. Harrison, J.M. Holender, M.J. Gillan and M.C. Payne, Surf. Sci. (1996), in press.
20. [20] J. Goniakowski and M.J. Gillan, Surf. Sci. 350 (1996) 145.
21. [21] M.P. Allen and D.J. Tildesley, Computer simulation of liquids (Oxford Univ. Press, Oxford, 1987).
22. [22] A. De Vita, I. Štich, M.J. Gillan, M.C. Payne and L.J. Clarke, Phys. Rev. Lett. 71 (1993) 1276.
23. [23] W. Langel and M. Parrinello, Phys. Rev. Lett. 73 (1994) 504; J. Chem. Phys. 103 (1995) 3240.
24. W. Langel and M. Parrinello, Phys. Rev. Lett. 73 (1994) 504; J. Chem. Phys. 103 (1995) 3240.
25. [24] J.P. Perdew, K. Burke and M. Ernzerhof, ACS Symposium series 629 (1996) 453.
26. [25] J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, D.J. Singh and C. Fiolhais, Phys. Rev. B 46 (1992) 6671.
27. [26] D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45 (1980) 566.
28. [27] A.D. Becke, Phys. Rev. A 38 (1988) 3098.
29. [28] J.P. Perdew, Phys. Rev. B 34 (1986) 7406(E).
30. [29] L. Kleinman and D.M. Bylander, Phys. Rev. Lett. 48 (1980) 566.
31. [30] J.S. Lin, A. Qteish, M.C. Payne and V. Heine, Phys. Rev. B 47 (1993) 4174.
32. [31] P.J.D. Lindan, N.M. Harrison and M.J. Gillan, in preparation.
33. [32] P. Vinet, J. Ferrante, J.R. Smith and J.H. Rose, J. Phys. C 19 (1986) L467.
34. [33] D.R. Lyde, ed., CRC Handbook, 76th Ed. (CRC Press, London, 1995) p9-75.
35. [34] P.A. Redhead, Vacuum 12 (1962) 203.