Hydroxyl-defect complexes on hydrated MgO smokes

Journal of Physical Chemistry C

Volumn 112, Issue 34, 2008, Pages 13226-13231

  Finocchi, F ^a   Hacquart, R ^a   Naud, C ^a   Jupille, J ^a  

^a INSTITUT DES NANOSCIENCES DE PARIS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHLORINE COMPOUNDS; CONCENTRATION (PROCESS); COORDINATION REACTIONS; DEWATERING; GAS ADSORPTION; INFRARED SPECTROSCOPY; SMOKE; SPECTROSCOPIC ANALYSIS; VAPORS;

CONTROLLED CONDITIONS; DEFECT COMPLEXES; DEFECT-FREE; DISSOCIATIVE ADSORPTION; FIRST-PRINCIPLES CALCULATIONS; H IGH CONCENTRATIONS; INFRA RED BANDS; STEP EDGES;

WATER VAPOR;

EID: 51949115749     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp8032484     Document Type: Article

References (47)

1. Brown, G. E.; Heinrich, V. E.; Casey, W. H.; Clark, D. L.; Eggleston, C.; Felmy, A.; Goodman, D. W.; Gratzel, M.; Maciel, G.; McCarthy, M. I.; Nealson, K. H.; Sverjensky, D. A.; Toney, M. F.; Zachara, J. M. Chem. Rev. 1999, 99, 11.
2. Adamson, A. W.; Gast, A. P. Physical Chemistry, 6th ed.; Wiley-Interscience: New York, 1997.
3. Kosmulski, M. Surfactant Sci. Ser. 2000, 90, 343.
4. M. A.; Henderson, Surf. Sci. Rep. 2002, 46, 1.
5. Joumard, I.; Torrelles, X.; Lee, T. L.; Bikondoa, O.; Rius, J.; Zegenhagen, J. Phys. Rev. B 2006, 74, 205411.
6. Sushko, P. V.; Gavartin, J. L.; Shluger, A. L. J. Phys. Chem. B 2002, 106, 2269.
7. Giordano, L.; Goniakowski, J.; Suzanne, J. Phys. Rev. Lett. 1998, 81, 1271.
8. Odelius, M. Phys. Rev. Lett. 1999, 82, 3919.
9. Shluger, A. L.; Sushko, P. V.; Kantorovitch, L. N. Phys. Rev. B 1999, 59, 2417.
10. Chiesa, M.; Paganini, M. C.; Giamello, E.; Murphy, D. M.; di Valentin, C.; Pacchioni, G. Acc Chem. Res. 2006, 39, 861.
11. Costa, D.; Chizallet, C.; Ealet, B.; Goniakowski, J.; Finocchi, F. J. Chem. Phys. 2006, 125, 054702.
12. Chizallet, C.; Costentin, G.; Che, M.; Delbecq, F.; Sautet, P. J. Phys. Chem. B 2006, 110, 15878.
13. Khaleel, A.; Kapoor, P. N.; Klabunde, K. J. Nanostr. Mater. 1999, 11, 459.
14. Huang, L.; Li, D.-Q.; Evans, D. G.; Duan, X. Eur. Phys. J. D 2005, 34, 321.
15. Coustet, V.; Jupille, J. Il Nuovo Cimento 1997, 19, 1657.
16. Anderson, P. J.; Horlock, R. F.; Oliver, J. F. Trans. Faraday Soc. 1965, 61, 2754.
17. Coluccia, S.; Lavagnino, S.; Marchese, L. Mater. Chem. Phys. 1988, 18, 445.
18. Morrow, B. A. Stud. Surf. Sci. Catal. A 1990, 57, 161.
19. Scamehorn, G A.; Harrison, N. M.; McCarthy, M.I. J. Chem. Phys. 1994, 101, 1547.
20. Knözinger, E.; Jacob, K. H.; Hofmann, P. J. Chem. Soc. Faraday Trans. 1 1993, 89, 1101.
21. Hacquart, R.; Krafft, J. M.; Constentin, G.; Jupille, J. Surf. Sci. 2005, 595, 172.
22. Gonze, X.; Beuken; J.-M.; Caracas, R.; Detraux, F.; Fuchs, M.; Rignanese, G. M.; Sindic; L; Verstraete, M.; Zerah, G.; Jollet, F.; Torrent, M.; Roy, A.; Mikami, M.; Ghosez, P.; Raty, J. Y.; Allan, D. C. Comput. Mater. Sci. 2002, 25, 478. see also the URL http:// www.abinit.org.
23. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
24. Baroni, S.; De Gironcoli, S.; Dal Corso, A.; Giannozzi, P. Rev. Mod. Phys. 2001, 73, 515.
25. 2, where α and β are the Cartesian polarizations, s is the label of each atom in the unit cell, Z*(s) the effective charge tensor for the s atom, and e(v) is the mode eigenvector.
26. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
27. Patton, D. C.; Porezag, D. V.; Pederson, M. R. ; Phys. Rev. B1997, 55, 7454.
28. Merawa, M.; Civalleri, B.; Ugliengo, P.; Noel, Y.; Lichanot, A. J. Chem. Phys. 2003, 119, 1045.
29. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612.
30. Balan, E.; Lazzeri, M.; Delattre, S.; Méheut, M.; Refson, K.; Winkler, B. Phys. Chem. Minerals 2007, 34, 621.
31. Diwald, O.; Sterrer, M.; Knozinger, E. Phys. Chem. Chem. Phys. 2002, 4, 2811.
32. Goniakowski, J. personnal communication.
33. Hacquart, R.; Jupille, J. Chem. Phys. Lett. 2007, 439, 91.
34. Finocchi, F.; Barbier, A.; Jupille, J.; Noguera, G Phys. Rev. Lett. 2004, 92, 136101.
35. Goniakowski, J.; Finocchi, F.; Noguera, C. Rep. Prog. Phys. 2008, 71, 016501.
36. Goniakowski, J.; Noguera, C. Surf. Sci. 1995, 330, 337.
37. Alfredsson, M.; Hermansson, K. Mol Simul 2002, 25, 663.
38. Ealet, B.; Goniakowski, J.; Finocchi, F. Phys. Rev. B 2004, 69, 054419.
39. Kim, Y. D.; Lynden-Bell, R. M.; Alavi, A.; Stulz, J.; Goodman, D. W. Chem. Phys. Lett. 2002, 352, 318.
40. Heidberg, J.; Redlich, B.; Wetter, D. Ber. Bunsenges. Phys. Chem. 1995, 99, 1333.
41. Delle Site, L.; Alavi, A.; Lynden-Bell, R.M. J. Chem. Phys. 2000, 113, 3344.
42. Liu, P.; Kendelwicz, T; Nelson, E. A.; Brown, G. E. Surf. Sci. 1998, 415, 156.
43. Jug, K.; Heidberg, B.; Bredow, T. Surf. Sci. 2007, 601, 1529.
44. The computed OH bond length in the isolated water molecule is 0.956 Åat 50 Ry cutoff (PP1) and 0.9635 Åat 60 Ry cutoff (PP2).
45. Stefanovich, E. V.; Truong, T. N. J Chem. Phys. 1995, 102, 5071.
46. Moodie, A. F.; Warble, C. E. J. Cryst. Growth 1971, 10, 26.
47. Scarano, D.; Bertarione, S.; Cesano, F.; Spoto, G.; Zecchina, A. Surf. Sci. 2004, 570, 155.