O deficiency in the rutile tiO2 (110) surface: Ab initio quantum chemical investigation of the electronic properties

International Journal of Quantum Chemistry

Volumn 106, Issue 9, 2006, Pages 2054-2064

  Von Oertzen, G U ^a   Gerson, A R ^a  

^a UNIVERSITY OF SOUTH AUSTRALIA   (Australia)

Author keywords

Density functional theory; Electronic properties; O vacancy; Surface rutile

Indexed keywords

ELECTRONIC PROPERTIES; FERMI LEVEL; PROBABILITY DENSITY FUNCTION; STOICHIOMETRY; SURFACE REACTIONS; TITANIUM OXIDES;

DENSITY OF STATES (DOS); O VACANCY; QUANTUM CHEMICAL INVESTIGATION; SURFACE O ATOMS; SURFACE RUTILE;

QUANTUM ELECTRONICS;

EID: 33744456478     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21007     Document Type: Article

References (29)

1. Amtout, A.; Leonelli, R. Phys Rev B 1995, 51, 6842.
2. O'Regan, B.; Grätzel, M. Nature 1991, 353, 737.
3. Lazzeri, M.; Vittadini, A.; Selloni, A. Phys Rev B 2001, 63, 155409.
4. Braun, J. H. J Coatings Tech 1997, 69, 59.
5. Fujishima, A.; Honda, K. Nature 1972, 37, 238.
6. Purton, J.; Bullett, D. W.; Oliver, P. M.; Parker, S. C. Surf Sci 1995, 336, 166.
7. Lindan, P. J. D.; Harrison, N. M.; Gillan, M. J.; White, J. A. Phys Rev B 1997, 55, 15919.
8. Lindan, P. J. D.; Muscat, J.; Bates, S.; Harrison, N. M.; Gillan, M. Faraday Disc 1997, 106, 135.
9. Schaub, R.; Thostrup, P.; Lopez, N.; Lægsgaard, E.; Stensgaard, I.; Nørskov, J. K.; Besenbacher, F. Phys Rev Lett 2001, 87, 266104.
10. Munnix, S.; Schmeits, M. Phys Rev B 1985, 31, 3369.
11. Hagfeldt, A.; Siegbahn, H.; Lindquist, S. E.; Lunell, S. Int J Quantum Chem 1992, 44, 477.
12. Sambrano, J. R.; Andrés, J.; Beltrán, A.; Sensato, F. R.; Leite, E. R.; Stamato, F. M. L. G.; Longo, E. Int J Quantum Chem 1997, 65, 625.
13. Tsukuda, M.; Satoko, C.; Adachi, H. J Phys Soc Jpn 1979, 47, 1610.
14. Diebold, U. Surf Sci Rep 2003, 48, 53.
15. von Oertzen, G. U.; Gerson, A. R. Int J Quantum Chem (submitted).
16. Accelrys. Materials Studio CASTEP; San Diego, CA: Accelrys, 2002.
17. Becke, A. D. Phys Rev A 1988, 38, 3098.
18. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev Mod Phys 1992, 64, 1045.
19. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865.
20. Cromer, D. T.; Herrington, K. J Am Chem Soc 1955, 77, 4708.
21. (a) Manghnani, M. H. J Geophys Res 1969, 74, 4317;
22. (b) Manghnani, M. H.; Fisher, S.; Brower, W. S., Jr. J Phys Chem Solids 1972, 33, 214.
23. Glassford, K. M.; Chelikowsky, J. R. Phys Rev B 1992, 46, 1284.
24. Fischer, T. H.; Almlof, J. J Phys Chem 1992, 96, 9768.
25. van der Laan, G. Phys Rev B 1990, 41, 12366.
26. Zhang, Z.; Jeng, S. P.; Henrich, V. E. Phys Rev B 1991, 43, 12004.
27. Ramamoorthy, M.; Vanderbilt, D.; King-Smith, R. D. Phys Rev B 1994, 49, 16721.
28. Wang, C. H.; Xu, Y. S. Surf Sci 1989, 219, 1537.
29. Tzukada, M.; Adachi, H.; Satoko, C. Prog Surf Sci 1983, 14, 113.