Assignment of photoluminescence spectra of MgO powders: TD-DFT cluster calculations combined to experiments. Part I: Structure effects on dehydroxylated surfaces

Journal of Physical Chemistry C

Volumn 112, Issue 42, 2008, Pages 16629-16637

  Chizallet, Céline ^a,b,e   Costentin, Guylène ^a,b   Lauron Pernot, Hélène ^a,b   Krafft, Jean Marc ^a,b   Che, Michel ^a,b,c   Delbecq, Françoise ^d   Sautet, Philippe ^d  

^a SORBONNE UNIVERSITÉ   (France)

^b UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^c INSTITUT UNIVERSITAIRE DE FRANCE   (France)

^d UNIVERSITÉ DE LYON   (France)

^e IFP ENERGIES NOUVELLES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALS; ENERGY TRANSFER; EXCITATION ENERGY; LIGHT EMISSION; LUMINESCENCE; PHOTOLUMINESCENCE; POWDERS; PROBABILITY DENSITY FUNCTION; SOIL CONSERVATION; SULFUR COMPOUNDS;

CLUSTER CALCULATIONS; CLUSTERS MODELING; DFT CALCULATIONS; EXPERIMENTAL APPROACHES; EXPERIMENTAL SPECTRUMS; LOCAL TOPOLOGIES; MGO POWDERS; NEW SPECIES; PHOTOLUMINESCENCE EXCITATION SPECTRUMS; PHOTOLUMINESCENCE SPECTRUMS; SINGLE DEFECTS; STRUCTURE EFFECTS;

EXPERIMENTS;

EID: 55649090586     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp8045017     Document Type: Article

References (61)

1. Barrault, J.; Pouilleux, Y.; Clacens, J. M.; Vanhove, C.; Bancquart, S. Catal. Today 2002, 75, 177.
2. Huber, G. W.; Iborra, S.; Corma, A. Chem. Rev. 2006, 106, 4044.
3. Che, M.; Tench, A. J. Adv. Catal. 1982, 31, 77.
4. Anpo, M.; Che, M. Adv. Catal. 2000, 44, 119.
5. Tench, A. J.; Pott, G. T. Chem. Phys. Lett. 1974, 26, 590.
6. Coluccia, S.; Deane, A. M.; Tench, A. J. J. Chem. Soc., Faraday Trans. 1 1978, 74, 2913.
7. Coluccia, S. Stud. Surf. Sci. Catal. 1985, 21, 59.
8. Chizallet, C.; Costentin, G.; Krafft, J. M.; Lauron-Pernot, H.; Che, M. ChemPhysChem 2006, 7, 904.
9. Coluccia, S.; Tench, A. J.; Segall, R. L. J. Chem. Soc., Faraday Trans. 1 1979, 75, 1769.
10. Coluccia, S.; Barton, A.; Tench, A. J. J. Chem. Soc., Faraday Trans. 1 1981, 77, 2203.
11. Anpo, M.; Yamada, Y.; Kubokawa, Y. J. Chem. Soc., Chem. Commun. 1986, 9, 714.
12. Anpo, M.; Yamada, Y.; Kubokawa, Y.; Coluccia, S.; Zecchina, A.; Che, M. J. Chem. Soc., Faraday Trans. 1 1988, 84, 751.
13. Anpo, M.; Yamada, Y. Mater. Chem. Phys. 1988, 18, 465.
14. Anpo, M.; Yamada, Y.; Doi, T.; Matsuura, I.; Coluccia, S.; Zecchina, A.; Che, M. Stud. Surf. Sci. Catal. 1989, 48, 1.
15. Bailly, M. L.; Costentin, O.; Krafft, J. M.; Che, M. Catal. Lett. 2004, 92, 101.
16. Bailly, M. L.; Costentin, G.; Lauron-Pemot, H.; Krafft, J. M.; Che, M. J. Phys. Chem. B 2005, 109, 2404.
17. Stankic, S.; Müller, M.; Steuer, M.; Bernardi, J.; Diwald, O.; Knözinger, E. Angew. Chem., Int. Ed. 2005, 44, 4917.
18. Stankic, S.; Bernardi, J.; Diwald, O.; Knözinger, E. J. Phys. Chem. B 2006, 110, 13866.
19. Hacquart, R.; Krafft, J.-M; Costentin, G.; Jupille, J. Surf. Sci. 2005, 595, 172.
20. Sushko, P. V.; Shluger, A. L. Surf. Sci. 1999, 421, L157.
21. Shluger, A. L.; Sushko, P. V.; Kantorovich, L. N. Phys. Rev. B 1999, 59, 2417.
22. Singh, R.; Deb, B. M. Phys. Rep. 1999, 311, 47.
23. Casida, M. E. Time-Dependent Density Functional Response Theory for Molecules. In Recent Advances in Density Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995; Vol. 1; p 155.
24. Gross, E. K. U.; Kohn, W. Adv. Quantum Chem. 1990, 21, 255.
25. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454.
26. Matxain, J. M.; Irigoras, A.; Fowler, J. E.; Ugalde, J. M. Phys. Rev. A 2000, 63, 013202:1.
27. Raghavachari, K.; Ricci, D.; Pacchioni, G. J. Chem. Phys. 2002, 116, 825.
28. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218.
29. Stener, M.; Fronzoni, G.; De Francesco, R. Chem. Phys. 2005, 309, 49.
30. Avdeev, V. I.; Zhidomirov, G. M. Res. Chem. Intermed. 2004, 30, 41.
31. Sushko, P. V.; Gavartin, J. L.; Shluger, A. L. J. Phys. Chem. B 2002, 106, 2269.
32. McKenna, K. P.; Sushko, P. V.; Shluger, A. L. J. Am. Chem. Soc. 2007, 129, 8600.
33. Chizallet, C.; Costentin, G.; Che, M.; Delbecq, F.; Sautet, P. J. Am. Chem. Soc. 2007, 129, 6442.
34. Chizallet, C.; Costentin, G.; Lauron-Pernot, H.; Che, M.; Bonhomme, C.; Maquet, J.; Delbecq, F.; Sautet, P. J. Phys. Chem. C 2007, 111, 18279.
35. Anisimov, V. I.; Aryasetiawan, F.; Lichtenstein, A. I. J. Phys.: Condens. Matter 1997, 9, 767.
36. Marsman, M.; Paier, J.; Stroppa, A.; Kresse, G. J. Phys.: Condens. Matter 2008, 20, 064201:1.
37. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
38. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
39. Frisch, M. J., et al. Gaussian 03, revision C.02 2004, Gaussian, Inc., Wallingford CT.
40. Sushko, P. V.; Shluger, A. L.; Catlow, C. R. A. Surf. Sci. 2000, 450, 153.
41. Nygren, M. A.; Pettersson, L. G. M. J. Chem. Phys. 1994, 100, 2010.
42. Yudanov, I. V.; Pacchioni, G.; Neyman, K.; Rösch, N. J. Phys. Chem. B 1997, 101, 2786.
43. Neyman, K. M.; Rösch, N.; Pacchioni, G. Appl. Catal. A: 2000, 191, 3.
44. Nasluzov, V. A.; Rivanenkov, V. V.; Gordienko, A. B.; Neyman, K. M.; Birkenheuer, U.; Rösch, N. J. Chem. Phys. 2001, 115, 8157.
45. Chizallet, C.; Costentin, G.; Che, M.; Delbecq, F.; Sautet, P. J. Phys. Chem. B 2006, 110, 15878.
46. Paier, J.; Hirschl, R.; Marsman, M.; Kresse, G. J. Chem. Phys. 2005, 122, 234102:1.
47. Sousa, C.; de Graaf, C.; Illas, F. Phys. Rev. B 2000, 62, 10013.
48. Trevisanutto, P. E.; Sushko, P. V.; Shluger, A. L.; Beck, K. M.; Henyk, M.; Joly, A. G.; Hess, W. P. Surf. Sci. 2005, 593, 210.
49. Müller, M.; Stankic, S.; Diwald, O.; Knözinger, E.; Sushko, P. V.; Trevisanutto, P. E.; Shluger, A. J. Am. Chem. Soc. 2007, 129, 12491.
50. Becker, A.; Benfer, S.; Hofmann, P.; Jacob, K. H.; Knözinger, E. Ber. Bunsen Ges. Phys. Chem. 1995, 99, 1328.
51. Schaffner, M. H.; Patthey, F.; Schneider, W. D.; Pettersson, L. G. M. Surf. Sci. 1998, 402-404, 450.
52. Kiguchi, M.; Goto, T.; Saiki, K.; Sasaki, T.; Iwasawa, Y.; Koma, A. Surf. Sci. 2002, 572, 97.
53. Schintke, S.; Messerli, S.; Pivetta, M.; Patthey, F.; Libioulle, L.; Stengel, M.; De Vita, A.; Schneider, W. D. Phys. Rev. Lett. 2001, 87, 276801:1.
54. Didier, F.; Jupille, J. Surf. Sci. 1994, 307-309, 587.
55. Cox, P. A.; Williams, A. A. Surf. Sci. 1986, 175, L782.
56. Shvets, V. A.; Kuznetsov, A. V.; Fenin, V. A.; Kazansky, V. B. J. Chem. Soc., Faraday Trans. 1 1985, 87, 2913.
57. Finocchi, F.; Goniakowski, J. Phys. Rev. B 2001, 64, 125426:1.
58. Markovits, A.; Minot, C.; Ménétrey, M.; Sousa, C.; Illas, F. Solid State Ionics 2007, 178, 173.
59. Zecchina, A.; Lofthouse, M. G.; Stone, F. S. J. Chem. Soc., Faraday Trans. 1 1975, 71, 1476.
60. Duley, W. W. J. Chem. Soc., Faraday Trans. 1 1984, 80, 1173.
61. Diwald, O.; Sterrer, M.; Knözinger, E.; Sushko, P. V.; Shluger, A. L. J. Chem. Phys. 2002, 116, 1707.