Assessing the importance of Van der Waals interactions on the adsorption of azobenzene on the rutile TiO 2(1 1 0) surface

Chemical Physics Letters

Volumn 545, Issue , 2012, Pages 60-65

  Prates Ramalho, J P ^a,b   Illas, Francesc ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITY OF ÉVORA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; AZO BOND; DENSITY DIFFERENCE; DENSITY FUNCTIONAL THEORY METHODS; DENSITY OF STATE; RELATIVE VALUE; RUTILE TIO; VAN DER WAALS INTERACTIONS;

ADSORPTION; DISPERSIONS; OXIDE MINERALS; TITANIUM DIOXIDE; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL THEORY;

EID: 84865569023     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.07.018     Document Type: Article

References (32)

1. A. Fujishima, X. Zhang, and D.A. Tryk Surf. Sci. Rep. 63 2008 515
2. T.L. Thompson, and J.T. Yates Chem. Rev. 106 2006 4428
3. M.A. Henderson Surf. Sci. Rep. 66 2011 185
4. M. Haruta, T.K. Kobayashi, H. Sano, and N. Yamada Chem. Lett. 16 1987 405
5. M. Boronat, P. Concepción, A. Corma, S. González, F. Illas, and P. Serna J. Am. Chem. Soc. 129 2007 16230
6. M. Boronat, F. Illas, and A. Corma J. Phys. Chem. A 113 2009 3750
7. A. Grirrane, A. Corma, and H. García Science 322 2008 1661
8. S.C. Li, and U. Diebold J. Am. Chem. Soc. 132 2010 64
9. S.C. Li, Y. Losovyj, V.K. Paliwal, and U. Diebold J. Phys. Chem. C 115 2011 10173
10. J.F. Dobson Austral. J. Chem. 542 2001 513
11. S. Grimme J. Comput. Chem. 27 2006 1787
12. Y. Zhao, and D.G. Truhlar Theoret. Chem. Acc. 120 2008 215
13. Y. Zhao, and D.G. Truhlar Acc. Chem. Res. 41 2008 157
14. A. Tkatchenko, and M. Scheffler Phys. Rev. Lett. 102 2009 073005
15. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
16. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 67 1996 3865
17. P.E. Blöchl Phys. Rev. B 50 1994 17953
18. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
19. D. Stradi Phys. Rev. Lett. 106 2011 186102
20. J.R.B. Gomes, J.P. Prates Ramalho, and F. Illas Surf. Sci. 604 2010 428
21. J.P. Prates Ramalho, and F. Illas Chem. Phys. Lett. 501 2011 379
22. A. Mostad, C. Rømming, Acta Chem. Scand. 25 (1971) 3561 (CSD entry AZBENC01).
23. M. Traetteberg, I. Hilmo, and K.J. Hagen J. Mol. Struct. 39 1977 231
24. T. Tsuji, H. Takashima, H. Takeuchi, T. Egawa, and S. Konaka J. Phys. Chem. A 105 2001 9347
25. M. Böckmann, N.L. Doltsinis, and D. Marx J. Phys. Chem. A 114 2010 745
26. T. Ikegami, N. Kurita, H. Sekino, and Y. Ishikawa J. Phys. Chem. A 107 2003 4555
27. M. Tiago, S. Ismail-Beigi, and S.G. Louie J. Chem. Phys. 122 2005 094311
28. E.R. McNellis, J. Meyer, and K. Reuter Phys. Rev. B 80 2009 205414
29. W. Tang, E. Sanville, G. Henkelman, J. Phys.: Condens. Matter 21 (2009). 084204. Available from: < http://theory.cm.utexas.edu/bader/ >.
30. H. Yuzawa, M. Aoki, H. Itoh, and H. Yoshida J. Phys. Chem. Lett. 2 2011 1868
31. M.F. Budyka, and M.M. Kantor Russ. Chem. Bull. 42 1993 1495
32. K. Lee, E.D. Murray, L. Kong, B.I. Lundqvist, and D.C. Langreth Phys. Rev. B 82 2010 081101