Acetylacetone, an interesting anchoring group for ZnO-based organic-inorganic hybrid materials: A combined experimental and theoretical study

Langmuir

Volumn 27, Issue 7, 2011, Pages 3442-3450

  Bahers, Tangui Le ^a   Pauporté, Thierry ^a   Labat, Frédéric ^a   Lefèvre, Grégory ^a   Ciofini, Ilaria ^a  

^a PSL RESEARCH UNIVERSITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLACETONE; ADSORPTION ENERGIES; ADSORPTION MODES; ANCHORING GROUPS; ATTENUATED TOTAL REFLECTIONS; DISSOCIATIVE ADSORPTION; DYE-SENSITIZED SOLAR CELL; EXPERIMENTAL SPECTRA; FOURIER TRANSFORM INFRARED; FUNCTIONALIZED; HYBRID LAYER; IR SPECTRUM; ORDER OF MAGNITUDE; ORGANIC-INORGANIC HYBRID MATERIALS; PHOTOCATALYTIC SYSTEMS; SPECTRAL SIGNATURE; STABLE ADSORPTION; THEORETICAL STUDY; ZNO;

ACETONE; ADSORPTION; DENSITY FUNCTIONAL THEORY; FORMIC ACID; FOURIER TRANSFORMS; LIGHT EMITTING DIODES; ORGANIC LIGHT EMITTING DIODES (OLED); SOLAR CELLS; ZINC OXIDE;

HYBRID MATERIALS;

EID: 79953243874     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la103634v     Document Type: Article

References (53)

1. Yoshida, T.; Minoura, H.; Zhang, J.; Komatsu, D.; Sawatani, S.; Pauporté, T.; Lincot, D.; Oekermann, T.; Schlettwein, D.; Tada, H.; Wöhrle, D.; Funabiki, K.; Matsui, M.; Miura, H.; Yanagi, H. Adv. Funct. Mater. 2009, 19, 17-43
2. Badre, C.; Pauporté, T.; Turmine, M.; Lincot, D. Nanotechnology 2007, 18, 365705
3. Badre, C.; Pauporté, T. Adv. Mater. 2009, 21, 697-701
4. Lupan, O.; Guérin, V. M.; Tiginyanu, I. M.; Ursaki, V. V.; Chow, L.; Heinrich, H.; Pauporté, T. J. Photochem. Photobiol. A: Chemistry 2010, 211, 65-73
5. Irrera, S.; Costa, D.; Ogle, K.; Marcus, P. Superlattices Microstruct. 2009, 46 (1-2) 19-24
6. Pauporté, T.; Bedioui, F.; Lincot, D. J. Mater. Chem. 2005, 15, 1552-1559
7. Pauporté, T.; Bataille, G.; Joulaud, L.; Vermersch, J. F. J. Phys. Chem. C 2010, 114, 194-202
8. Youngblood, W. J.; Anna Lee, S.-H.; Kobayashi, Y.; Hernandez-Pagan, E. A.; Hoertz, P. G.; Moore, T. A.; Moore, A. L.; Gust, D.; Mallouk, T. J. Am. Chem. Soc. 2009, 131, 926-927
9. Woolerton, T. W.; Sheard, S.; Reisner, E.; Pierce, E.; Ragsdale, S. W.; Armstrong, F. A. J. Am. Chem. Soc. 2010, 132
10. Zhang, Q.; Dandeneau, C. S.; Zhou, X.; Cao, G. Adv. Funct. Mater. 2009, 21, 4087-4108
11. Pauporté, T. Toward Functional Nanomaterials, Chapter 2. In Design of solution-grown ZnO nanostructures; Wang Zhiming, M., Ed.; Lecture Notes in Nanoscale Science and Technology 5;, Springer: New York, 2009; pp 77 - 127.
12. Horiuchi, H.; Katoh, R.; Hara, K.; Yanagida, M.; Murata, S.; Arakawa, H.; Tachiya, M. J. Phys. Chem. B 2003, 107, 2570-2574
13. Li, G.; Sproviero, E. M.; McNamara, W. R.; Snoeberger, R. C., III; Crabtree, R. H.; Brudvig, G. W.; Batista, V. S. J. Phys. Chem. B 2011, 10.1021/jp908925z
14. Jiang, Y.; Wu, N.; Wu, H.; He, M. Synlett 2005, 2731-2734
15. Olivier, J.-H.; Haefele, A.; Retailleau, P.; Ziessel, R. Org. Lett. 2010, 12, 1672-1675
16. McNamara, W. R.; Snoeberger, R. C., III; Li, G.; Schleicher, M.; Cady, C. W.; Poyatos, M.; Schmuttenmaer, C. A.; Crabtree, R. H.; Brudving, G. W.; Batista, V. S. J. Am. Chem. Soc. 2008, 130, 14329-14338
17. Saunders, V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Harrison, N. M.; Doll, K.; Civalleri, B.; Bush, I.; D'Arco, Ph.; Llunell, M. Crystal 06 User's Manual; Universita di Torino: Torino, Italy, 2006.
18. Pauporté, T.; Rathousky, J. J. Phys. Chem. C 2007, 111, 7639-7644
19. Dovesi, R.; Civalleri, B.; Orlando, R.; Roetti, C.; Saunders, V. R. Ab Initio Quantum Simulation in Solid State Chemistry; Lipkowitz, K. B.;. Larter, R.; Cundari, T. R., Eds.; Reviews in Computational Chemistry 21; Wiley-VCH: New York, 2005; pp 1 - 125.
20. Labat, F.; Ciofini, I.; Hratchian, H. P.; Firsch, M.; Raghavachari, K.; Adamo, C. J. Am. Chem. Soc. 2009, 131, 14290-14298
21. Labat, F.; Ciofini, I.; Adamo, C. J. Chem. Phys. 2009, 131, 044708
22. Barthelat, J.-C.; Durand, P. Gazz. Chim. Ital. 1978, 108, 225
23. Barthelat, J.-C.; Durand, P.; Serafini, A. Mol. Phys. 1977, 33, 159
24. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 284
25. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158
26. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
27. Meyer, B.; Marx, D. Phys. Rev. B 2003, 67, 035403
28. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
29. Pascale, F.; Zicovich-Wilson, C. M.; Lopez, F.; Civalleri, B.; Orlando, R.; Dovesi, R. J. Comput. Chem. 2004, 25, 888-897
30. Zicovich-Wilson, C. M.; Pascale, F.; Roetti, C.; Saunders, V. R.; Orlando, R.; Dovesi, R. J. Comput. Chem. 2004, 25, 1873-1881
31. -10 Ha (TOLDEE parameter fixed to 10).
32. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
33. Saunders, V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Harrison, N. M.; Doll, K.; Civalleri, B.; Bush, I.; D'Arco, Ph.; Llunell, M. Crystal 09 User's Manual; Universita di Torino: Torino, Italy, 2009.
34. Dovesi, R.; Orlando, R.; Civalleri, B.; Roetti, R.; Saunders, V. R.; Zicovich-Wilson, C. M. Z. Kristallogr. 2005, 220, 571-573
35. Gaussian 09, Revision A.02, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc.: Wallingford CT, 2009.
36. Ugiengo, P.; Pascale, F.; Mewara, B.; Labeguerie, P.; Tosoni, S.; Dovesi, R. J. Phys. Chem. B 2004, 108, 13632-13637
37. Pascale, F.; Tosoni, S.; Zicovich-Wilson, C. M.; Ugliengo, P.; Orlando, R.; Dovesi, S. Chem. Phys. Lett. 2004, 396, 4-6
38. Lefèvre, G. Adv. Colloid. Interfa. 2004, 107, 109
39. Persson, P.; Lunell, S.; Ojamäe, L. Int. J. Quantum Chem. 2002, 89, 172
40. Persson, P.; Ojamäe, L. Chem. Phys. Lett. 2000, 321, 302-308
41. Shao, X.; Fukui, K.-I.; Kondoh, H.; Shionoya, M.; Iwasawa, Y. J. Phys. Chem. C 2009, 113, 14356
42. Kosmulski, M. Chemical Properties of Material Surfaces; Marcel Dekker: New York, 2001.
43. Antina, E. V.; Belova, N. V.; Berezin, M. B.; Girichev, G. V.; Giricheva, N. I.; Zakharov, A. Z.; Petrova, A. A.; Shlykov, S. A. J. Struct.. Chem. 2009, 50, 1035-1045
44. Massue, J.; Bellec, N.; Chopin, S.; Levillain, E.; Roisnel, T.; Clérac, R.; Lorcy, D. Inorg. Chem. 2005, 44, 8740-8748
45. Tamames, B.; Sousa, S. F.; Tamames, J.; Fernandes, P. A.; João Ramos, M. Proteins 2007, 69, 466-475
46. Le Bahers, T.; Pauporté, T.; Labat, F.; Ciofini, I. Phys. Chem. Chem. Phys. 2010, 12, 14710-14719
47. Schiffmann, F.; Hutter, J.; Vande Vondele, J. J. Phys: Condens. Matter 2008, 20, 064206
48. Surf,Madsorbate is the energy of a monolayer of adsorbates with the same periodicity as the surface cell.
49. McNamara, W. R.; Snoeberger, R. C., III; Li, G.; Schleicher, J. M.; Cady, C. W.; Poyatos, M.; Schmuttenmaer, C. A.; Crabtree, R. H.; Brudvig, G. W.; Batista, V. S. J. Am. Chem. Soc. 2008, 130, 14329-14338
50. Tayyari, S.-F.; Milani-Nejad, F. Spectrochim. Acta, Part A 2000, 56, 2679-2691
51. Persson, P.; Ojamäe, L. Chem. Phys. Lett. 2000, 321, 302-308
52. Hirva, P.; Haukka, M. Langmuir 2010, 26, 17075-17081
53. Nilsing, M.; Persson, P.; Lunell, S.; Ojamäe, L. J. Phys. Chem. C 2007, 111, 12116-12123