Van der waals effects in interfacial water on the Cl-and H-terminated Si(111) surfaces

Journal of Physical Chemistry C

Volumn 113, Issue 39, 2009, Pages 17124-17131

  Silvestrelli, Pier Luigi ^a,b   Toigo, Flavio ^a,b   Ancilotto, Francesco ^a,b  

^a UNIVERSITY OF PADOVA   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATIC CONTRIBUTIONS; FIRST-PRINCIPLES APPROACHES; FIRST-PRINCIPLES STUDY; H-BONDS; INTERACTION STRENGTH; INTERFACIAL WATER; MOLECULAR PICTURES; QUANTITATIVE EFFECTS; SI (1 1 1); VAN DER WAALS EFFECT; VAN DER WAALS INTERACTIONS;

CONTACT ANGLE; SILICON; SUBSTRATES;

VAN DER WAALS FORCES;

EID: 70350141077     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp906024e     Document Type: Article

References (44)

1. Thiel, P. A.; Madey, T. E. Surf. Sci. Rep. 1987, 7, 211.
2. Henderson, M. A. Surf. Sci. Rep. 2002, 46, 1.
3. Meng, S.; Wang, E. G.; Gao, S. J. Chem. Phys. 2003, 119, 7617.
4. Meng, S.; Wang, E. G.; Gao, S. Phys. Rev. B 2004, 69, 195404.
5. Ruan, C.-Y.; Lobastov, V. A.; Vigliotti, F.; Chen, S.; Zewail, A. H. Science 2004, 304, 80.
6. Ruan, C.-Y.; et al., to be published.
7. Silvestrelli, P. L.; Toigo, F.; Ancilotto, F. J. Phys. Chem. B 2006, 110, 12022.
8. Silvestrelli, P. L.; Ancilotto, F.; Toigo, F.; Sbraccia, C.; Ikeda, T.; Boero, M. ChemPhysChem 2005, 6, 1889.
9. Biering, S.; Hermann, A.; Schmidt, W. G. Phys. Rev. B 2006, 73, 235429.
10. Andreussi, O.; Donadio, D.; Parrinello, M.; Zewail, A. H. Chem. Phys. Lett. 2006, 426, 115.
11. DiLabio, G. A.; Johnson, E. R.; Pitters, J. J. Phys. Chem. C 2009, 113, 9969.
12. Lange, B.; Posner, R.; Pohl, K.; Thierfelder, C.; Grundmeier, G.; Blankenburg, S.; Schmidt, W. G. Surf. Sci. 2009, 603, 60.
13. Silvestrelli, P. L. Phys. Rev. Lett. 2008, 100, 053002.
14. Silvestrelli, P. L.; Benyahia, K.; Grubisic, S.; Ancilotto, F.; Toigo, F. J. Chem. Phys. 2009, 130, 074702.
15. Silvestrelli, P. L. J. Phys. Chem. A 2009, 113, 5224.
16. Silvestrelli, P. L. Chem. Phys. Lett. 2009, 475, 285.
17. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471. We have used the code CPMD developed by Hutter, J.; et al. (http://www.cpmd.org).
18. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
19. Lee, C.; Yang, W.; Parr, R. C. Phys. Rev. B 1988, 37, 785.
20. Sprik, M.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105 1142.
21. Silvestrelli, P. L.; Parrinello, M. Phys. Rev. Lett. 1999, 82, 3308.
22. Silvestrelli, P. L.; Parrinello, M. J. Chem. Phys. 1999, 111, 3572.
23. Boero, M.; Terakura, K.; Ikeshoji, T.; Liew, C. C.; Parrinello, M. Phys. Rev. Lett. 2000, 85, 3245.
24. Boero, M.; Terakura, K.; Ikeshoji, T.; Liew, C. C.; Parrinello, M. J. Chem. Phys. 2001, 115, 2219.
25. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
26. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 2004, 92, 246401.
27. Chakarova-Käck, S. D.; Schröder, E.; Lundqvist, B. I.; Langreth, D. C. Phys. Rev. Lett. 2006, 96, 146107.
28. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158.
29. Marzari, N.; Vanderbilt, D. Phys. Rev. B 1997, 56, 12847.
30. Silvestrelli, P. L.; Marzari, N.; Vanderbilt, D.; Parrinello, M. Solid State Commun. 1998, 107, 7.
31. Pople, J. A.; et al. Gaussian 98, Revision A.11.3; Gaussian, Inc.: Pittsburgh, PA, 2002.
32. Zhang, Y.; Yang, W. Phys. Rev. Lett. 1998, 80, 890.
33. Boland, J. J.; Villarrubia, J. S. Phys. Rev. B 1990, 41, 9865.
34. Clough, S. A.; Beers, Y.; Klein, G. P.; Rothman, L. S. J. Chem. Phys. 1973, 59, 2254.
35. 23the dipole moment of a system can be simply calculated by assuming that the electronic charge is concentrated in point charges located at the positions of the Wannier function centers.
36. Scatena, L. F.; Brown, M. G.; Richmond, G. L. Science 2001, 292, 908.
37. Chang, T.-M.; Dang, L. X. J. Chem. Phys. 1996, 104, 6772.
38. See, for instance: Chaplin, M. http://www.lsbu.ac.uk/water/.
39. As can be seen in Figure 6, an unusual, double H bond is formed between the thin-film slab and the Cl-ts, where an H atom is surrounded by three electronegative atoms, being covalently bonded to one of them and H-bonded to the other two, a well-known configuration, called "bifurcated H bond", which is characterized by a weaker binding energy than that of a regular H bond; see, for instance: Rozas, I.; Alkorta, I.; Elguero, J. J. Phys. Chem. A 1998, 102, 9925.
40. Bryl, R.; Wysocki, T.; Błaszczyszyn, R. Appl. Surf. Sci. 1995, 87/ 88, 69.
41. Werder, T.; Walther, J. H.; Jaffe, R. L.; Halicioglu, T.; Koumoutsakos, P. J. Phys. Chem. B 2003, 107, 1345.
42. Jensen, M. O.; Mouritsen, O. G.; Peters, G. H. J. Chem. Phys. 2004, 120, 9729.
43. Grodzka, J.; Pomianowski, A. Physicochem. Probl. Min. Proc. 2006, 40, 5.
44. Bruschi, L.; Carlin, A.; Mistura, G. Phys. Rev. Lett. 2002, 88, 046105.