Structural, energetic, and vibrational properties of NOx adsorption on Agn, n = 1-8

Journal of Physical Chemistry A

Volumn 111, Issue 27, 2007, Pages 6062-6067

  Grönbeck, Henrik ^a   Hellman, Anders ^a   Gavrin, Andreas ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; RELAXATION PROCESSES; SILVER COMPOUNDS;

GAS PHASE; IONIC BONDS; ODD CLUSTERS;

NITROGEN OXIDES;

EID: 34547312761     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp071117d     Document Type: Article

References (49)

1. Geusic, M. E.; Morse, M. D.; Smalley, R. E. J. Chem. Phys. 1985, 82, 590.
2. Richtsmeier, S. C.; Parks, E. R.; Liu, K.; Pobo, L. G.; Riley, S. J. J. Chem. Phys. 1985, 82, 3659.
3. Whetten, R. L.; Cox, D. M.; Trevor, D. J.; Kaldor, A. Phys. Rev. Lett. 1985, 54, 1494.
4. Knickelbein, M. B. Annu. Rev. Phys. Chem. 1999, 50, 79.
5. Shi, Y.; Ervin, K. M. J. Chem. Phys. 1998, 108, 1757.
6. Andersson, M.; Rosen, A. J. Chem. Phys. 2003, 117, 7051.
7. Taylor, K. J.; Pettiette-Hall, G L.; Cheshnovsky, O.; Smalley, R. E. J. Phys. Chem. 1991, 96, 3319.
8. Brack, M. Rev. Mod. Phys. 1993, 65, 677.
9. Grönbeck, H.; Rosen, A. Z. Phys. D: At., Mol. Clusters 1996, 36, 153.
10. Berhardt, T. M. Int. J. Mass Spectrom. 2005, 243, 1.
11. Burch, R. Catal. Rev. 2005, 46, 271.
12. Sazama, P.; Capek, L.; Drobna, H.; Sobalik, Z.; Dedecek, J.; Arve. K.; Wichterlova, B. J. Catal. 2005, 232, 302.
13. Breen, J. P.; Burch, R.; Hardacre, C.; Hill, G J. J. Phys. Chem. B 2005, 109, 4805.
14. Hammer, B. Phys. Rev. Lett. 2002, 89, 016102.
15. Molina, L. M.; Hammer, B. Phys. Rev. Lett. 2003, 90, 206102.
16. Grönbeck, H.; Broqvist, P. J. Phys. Chem. B 2003, 107, 12239.
17. Grönbeck, H. J. Phys. Chem. B 2006, 110, 11977.
18. Duarte, H.; Salahub, D. R. Top. Catal. 1999, 9, 123.
19. Gutsev, G.; Mochena, M. D.; Johnson, E.; Bauschlicher, G W. J. Chem. Phys. 2006, 125, 194312.
20. Harding, D.; Mackenzie, S. R.: Walsh, T. R. J. Phys. Chem. B 2006, 110, 18272.
21. Matulis, V. E.; Ivaskevish, O. A. Comput. Mater. Sci. 2006, 35, 268.
22. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, 864.
23. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
24. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
25. Delley, B. J. Chem. Phys. 1990, 92, 508.
26. Delley, B. J. Chem. Phys. 2000, 113, 7756.
27. We have used DMoI, version 4.0.
28. Delley, B. Phys. Rev. B 2002, 66, 155125.
29. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
30. Pack, J. D.; Monkhorst, H. J. Phys. Rev. B 1977, 16, 1748.
31. Bonacic-Koutecky, V.; Cespiva, L.; Fantucci, P.; Koutecky, J. J. Phys. Chem. 1993, 98, 7981.
32. Bonacic-Koutecky, V.; Pittner, J.; Boiron, M.; Fantucci, P, J. Phys. Chem. 1999, 110, 3876.
33. Chan, W. T.; Fournier, R. Chem. Phys. Lett. 1999, 315, 257.
34. Liu, Z. F.; Yim, W. L.; Tse, J. S.; Hafner, J. Eur. Phys. J. D 2000, 10, 105.
35. Fournier, R. J. Chem. Phys. 2001, 115, 2165.
36. Weis, P.; Bierweiler, T.; Gilb, S.; Kappes, M. M. Chem. Phys. Lett. 2002, 355, 355.
37. Chretien, S.; Gordon, M. S.; Metiu, H. J. Chem. Phys. 2004, 121, 9925.
38. Fernandez, E. M.; Soler, J. M.; Garzon, I. L.; Balbas, L. C. Phys. Rev. Lett. 2004, 70, 165403.
39. Tian, Z. M.; Tian, Y.; Wei, W. M.; He, T. J.; Chen, D. M.; Liu, F. C. Chem. Phys. Lett. 2006, 420, 550.
40. Häkkinen, H.; Moseler, M.; Landman, U. Phys. Rev. Lett. 2002, 89, 033401.
41. Furche, F.; Ahlrichs, R.; Weis, P.; Jacob, C.; GiIb, S.; Bierweiler, T.; Kappes, M. M. J. Chem. Phys. 2002, 117, 6982.
42. Grönbeck, H.; Broqvist, P. Phys. Rev. B, 2005, 71, 073408.
43. Constants of Diatomic Molecules; Huber, K. P., Herzberg, G., Eds.; Van Norstrand-Reinholt, New York, 1979.
44. Simard, B.; Hackett, P. A. Chem. Phys. Lett. 1991, 186, 415.
45. American Institute of Physics Handbook; McGraw-Hill, New York, 1979.
46. HOMO: Highest occupied molecular orbital. LUMO: Lowest unoccupied molecular orbital.
47. Andrews, L.; Citra, A. Chem. Rev. 2002, 102, 885.
48. Handbook of Chemistry and Physics, 71st ed.; Lide, D. R., Ed.; CRC Press, Inc., Boca Raton, FL, 1990-1991.
49. Friedl, R. R.; Sander, S. P. J. Phys. Chem. 1987, 91, 2721.