The influence of soft vibrational modes on our understanding of oxide surface structure

Faraday Discussions

Volumn 114, Issue , 1999, Pages 305-312

  Harrison, N M ^a,c   Wang, X G ^b   Muscat, J ^a,d   Scheffler, M ^b  

^a DARESBURY LABORATORY   (United Kingdom)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^c IMPERIAL COLLEGE LONDON   (United Kingdom)

^d CSIRO   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 2742512129     PISSN: 13596640     EISSN: None     Source Type: Journal    
DOI: 10.1039/a906386b     Document Type: Article

References (41)

1. V. E. Henrich and A. F. Cox, The Surface Science of Metal Oxides, Cambridge University Press, Cambridge, 1993.
2. A. Fujishima and K. Honda, Nature (London), 1972, 238, 37.
3. New Scientist, 1998, 8.
4. New Scientist, 1997, 15.
5. New Scientist, 1998, 11.
6. I. M. Butterfield, P. A. Christensen, A. Hamnett, K E. Shaw, G. M. Walker, S. A. Walker and C. R Howarth, J. App. Electrochem., 1997, 27, 385.
7. R. A. Bennett, P. Stone, N. J. Price and M. Bowker, Phys. Rev. Lett., 1999, 82, 3831.
8. J. Muscat, N. M. Harrison and G. Thornton, Phys. Rev. B, 1999, 59, 15457.
9. A. T. Paxton and L. Thien-Nga, Phys. Rev. B, 1998, 57, 1579.
10. V. E. Henrich and R. L. Kurtz, Phys. Rev. B, 1981, 23, 6280.
11. H. Onishi and Y Iwasawa, Surf. Sci., 1994, 313, L783.
12. P. W Murray, N. G. Condon and G. Thornton, Phys. Rev. B, 1995, 51, 10989.
13. U. Diebold, J. F. Anderson, K. O. Ng and D. Vanderbilt, Phys. Rev. Lett., 1996, 77, 1322.
14. G. Charlton, P. B. Howes, C. L. Nicklin, P. Steadman, J. S. G. Taylor, C. A. Muryn, S. P. Harte, J. Mercer, R. McGrath, D. Norman, T. S. Turner and G. Thornton, Phys. Rev. Lett., 1997, 78, 495.
15. B. Hird and R. A. Armstrong, Surf. Sci. Lett., 1997, 385, L1023.
16. P. Reinhardt and B. A. Hess, Phys. Rev. B, 1994, 50, 12015.
17. D. Vogtenhuber, R. Podloucky, A. Neckel, S. G. Steinemann and A. J. Freeman, Phys. Rev. B, 1994, 49, 2099.
18. M. Ramamoorthy, D. Vanderbilt and R. D. King-Smith, Phys. Rev. B, 1994, 49, 16721.
19. P. J. D. Lindan, N. M. Harrison, M. J. Gillan and J. A. White, Phys. Rev. B, 1997, 55, 15919.
20. S. P. Bates, G. Kresse and M. J. Gillan, Surf. Sci., 1997, 385, 386.
21. D. R. Hamann, Phys. Rev. B, 1997, 56, 14979.
22. P. Blaha, K. Schwarz, P. Sorantin and S. B. Trickey, Comput. Phys. Commun., 1990, 59, 399.
23. J. Muscat and N. M. Harrison, in preparation.
24. J. Muscat, N. M. Harrison and G. Thornton, Phys. Rev. B, 1999, 59, 2320.
25. J. Muscat, PhD Thesis, University of Manchester, 1999.
26. M. Petersen and M. Scheffler, 1999, to be published.
27. B. Kohler, S. Wilke, M. Scheffler, R. Kouba and C. Ambrosch-Draxl, Comput. Phys. Commun., 1996, 94, 31.
28. R. Dovesi, V. R. Saunders, C. Roetti, M. Causà, N. M. Harrison, R. Orlando and E. Aprà, CRYSTAL95 User's Manual, University of Turin, Turin, 1996.
29. http://www.dl.ac.uk/TCS/Software/CRYSTAL/. The CRYSTAL Basis set library, 1998.
30. J. D. Pack and H. J. Monkhorst, Phys. Rev. B, 1977, 16, 1748.
31. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Systems, Springer-Verlag, Berlin, 1988, vol. 48.
32. R. Orlando, R. Dovesi, C. Roetti and V. R. Saunders. J. Phys., Condens. Matter, 1990, 2, 7769.
33. R. Dovesi, M. Causa, R. Orlando, C. Roetti and V. R. Saunders, J. Chem. Phys., 1990, 92, 7402.
34. Quantum Mechanical Ab Initio Calculation of the Properties of Crystalline Materials, ed. C. Pisani, Springer-Verlag, Berlin, 1996, vol. 67.
35. -12.
36. C. Zhu, R. H. Byrd, P. Lu and J. Nocedal, JL-BFGS-B - Fortran Subroutines for Large Scale Bound Constrained Optimisation, Dept of Elec. Eng. and Comp. Sci, Northwestern University, Illinois, 1994.
37. J. P. Perdew, K. Burke and M. Ernzerhof, ACS Symposium-Series, 1996, 629, 453.
38. P. A. M. Dirac, Proc. Cambridge Philos. Soc., 1930, 26, 376.
39. J. P. Perdew and A. Zunger, Phys. Rev. B, 1981, 23, 5048.
40. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh and C. Fiolhais, Phys. Rev. B, 1992, 46, 6671.
41. J. Xie, S. Gironcoli, S. Baroni and M. Scheffler, Phys. Rev. B, 1999, 59, 970.