Quantum chemical investigation of cluster models for TiO 2 nanoparticles with water-derived ligand passivation: Studies of excess electron states and implications for charge transport in the Gratzel cell

Journal of Physical Chemistry C

Volumn 113, Issue 46, 2009, Pages 19806-19811

  Blagojevic, Vladimir ^b   Chen, Yiing Rei ^c   Steigerwald, Michael ^a   Brus, Louis ^a   Friesner, Richard A ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

^b UNIVERSITY OF WATERLOO   (Canada)

^c NATIONAL TAIWAN NORMAL UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING PATTERNS; BULK SOLVENTS; BULK STRUCTURE; CHARGE TRANSPORT; CLUSTER MODELS; DERIVED SPECIES; ELECTROLYTE ION; ELECTRON TRANSPORT; EXCESS ELECTRONS; GASPHASE; HYBRID DFT; LIGAND PASSIVATION; NANOCRYSTALLINE TIO; QUANTUM CHEMICAL INVESTIGATION; SELF-TRAPPING; SMALL SIZE; SURFACE LIGANDS; TIO; TRAPPING STATE; WATER LIGANDS;

ELECTRONIC PROPERTIES; LIGANDS; METAL RECOVERY; OXIDE MINERALS; PASSIVATION; PHOTOVOLTAIC CELLS; SULFUR COMPOUNDS; TITANIUM DIOXIDE; TITANIUM OXIDES; WAVE FUNCTIONS;

ELECTRONS;

EID: 72149091458     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp905332z     Document Type: Article

References (33)

1. Elder, S. H.; Cot, F. M.; Su, Y.; Heald, S. M.; Tyryshkin, A. M.; Bowman, M. K.; Gao, Y.; Joly, A. G.; Balmer, M. L.; Kolwaite, A. C.; Magrini, K. A.; Blake, D. M. J. Am. Chem. Soc. 2000, 122, 5138.
2. Zhang, H.; Banfield, J. J. Mater. Chem 1998, 8, 2073.
3. Zhang, W. F.; Zhang, M. S.; Yin, Z.; Chen, Q. Appl. Phys. B 2000, B70, 261.
4. Thomas, A. G.; Flavell, W. R.; Kumarasinghe, A. R.; Mallick, A. K.; Tsoutsou, D.; Smith, G. C.; Stockbauer, R.; Patel, S. Phys. Rev. B 2003, 67, 35110.
5. Persson, P.; Bergström, R.; Ojamäe, L.; Lunell, S. Adv. Quantum Chem. 2002, 41, 203.
6. Rajh, T.; Chen, L. X.; Lukas, K.; Liu, T.; Thurnauer, M. C.; Tiede, D. M. J. Phys. Chem. B 2002, 106, 10543.
7. Paunesku, T.; Rajh, T.; Wiederrecht, G.; Maser, J.; Vogt, S.; Stojicevic, N.; Protic, M.; Lai, B.; Oryhon, J.; Thurnauer, M.; Woloschak, G. Nat. Mater. 2003, 2, 343.
8. Muscat, J.; Swamy, V.; Harrison, N. M. Phys. Rev. B 2002, 65, 224112.
9. Gribb, A. A.; Banfield, J. F. Am. Mineral. 1997, 82, 717.
10. Zhang, H. Z.; Banfield, J. F. J. Phys. Chem. B 2000, 104, 3481.
11. Gourma, P. I.; Mills, M. J. J. Am. Ceram. Soc. 2001, 84, 619.
12. Li, Y.; White, T.; Lim, S. H. Rev. Adv. Mater. Sci. 2003, 5, 211.
13. Barnard, A. S.; Zapol, P. J. Chem. Phys. 2004, 121, 4276.
14. Barnard, A. S.; Zapol, P. Phys. Rev. B 2004, 70, 235403.
15. Barnard, A. S.; Zapol, P. J. Phys. Chem. B 2004, 108, 18435.
16. Wulff, G.; Kristallogr, Z. Mineral 1901, 34, 449.
17. Barnard, A. S.; Zapol, P.; Curtiss, L. A. J. Chem. Theory Comput. 2005, 1, 107.
18. Barnard, A. S.; Zapol, P.; Curtiss, L. A. Surf. Sci. 2005, 582, 173.
19. Grätzel, M. Nature 2001, 414, 338.
20. Grätzel, M. J. Photochem. Photobiol., A 2004, 164, 3.
21. Wang, P.; Klein, C.; Humphry-Baker, R.; Zakeeruddin, S. M.; Grätzel, M. Appl. Phys. Lett. 2005, 86, 123508.
22. Tachibana, Y.; Nazeeruddin, M. K.; Grätzel, M.; Klug, D. R.; Durrant, J. R. Chem. Phys. 2002, 285, 127.
23. Schaub, R.; Thostrup, P.; Lopez, N.; Lægsgaard, E.; Stensgaard, I.; Nørskov, J. K.; Besenbacher, F. Phys. Rev. Lett. 2001, 87 (26), 266104.
24. Wahlström, E.; Lopez, N.; Schaub, R.; Thostrup, P.; Rønnau, A.; Africh, C.; Laegsaard, E.; Nroskov, J. K.; Besenbacher, F. Phys. Rev. Lett. 2003, 90 (2), 26101.
25. Tannor, D. J.; Marten, B.; Murphy, R.; Friesner, R. A.; Sitkoff, D.; Nicholls, A.; Ringnalda, M.; Goddard III, W. A.; Honig, B. J. Am. Chem. Soc. 1994, 116, 11875.
26. Marten, B.; Kim, K.; Cortis, C.; Friesner, R. A.; Murphy, R. B.; Ringnalda, M. N.; Sitkoff, D.; Honig, B. J. Phys. Chem. 1996, 100, 11775.
27. Zhou, Z.; Steigerwald, M.; Hybertsen, M.; Brus, L.; Friesner, R. A. J. Am. Chem. Soc. 2004, 126, 3597.
28. Frank, A. J.; Kopidakis, N.; Van De Lagemaat, J. Coord. Chem. Rev. 2004, 248, 1165-1179.
29. Zhu, K.; Kopidakis, N.; Neale, N. R.; Van De Lagemaat, J.; Frank, A. J. J. Phys. Chem. B 2006, 110 (50), 25174.
30. Kopidakis, N.; Neale, N. R.; Zhu, K.; Van De Lagemaat, J.; Frank, A. J. Appl. Phys. Lett. 2005, 87 (20), 202106S.
31. Barnard, A. S.; Erdin, S.; Lin, Y.; Zapol, P.; Halley, J. W. Phys. Rev. B 2006, 73 (20), 205405.
32. de Angelis, F.; Fantacci, S.; Selloni, A. J. Am. Chem. Soc. 2004, 126 (46), 15024.
33. Persson, P.; Gebhardt, J.; Lunell, S. J. Phys. Chem. B 2003, 107 (15), 3336.