Simulation of the grafting of organosilanes at the surface of dry amorphous silica

Journal of Physics Condensed Matter

Volumn 20, Issue 22, 2008, Pages

  Zipoli, F ^a   Donadio, D ^b,c   Bernasconi, M ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

^b ETH ZURICH   (Switzerland)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; AMORPHOUS SILICON; COMPUTER SIMULATION; GRAFTING (CHEMICAL); SILANES; VIBRATIONAL SPECTROSCOPY;

GRAFTING REACTIONS; SILICON RING; TETRAETHOXYSILANE (TEOS);

ORGANOMETALLICS;

EID: 44449098282     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/20/22/224011     Document Type: Article

References (49)

1. Legrand A P (ed) 1998 The Surface Properties of Silica (New York: Wiley)
2. Iler R K 1979 The Chemistry of Silica (New York: Wiley)
3. Bunker B C, Haaland D M, Ward K J, Michalske T A, Smith W L, Binkley J S, Melius C F and Balfe C A 1989 Surf. Sci. 210 406
4. Morrow B A and Cody I A 1976 J. Phys. Chem. 80 1995
5. Morrow B A and Cody I A 1976 J. Phys. Chem. 80 1998
6. Morrow B A and Cody I A 1976 J. Phys. Chem. 80 2761
7. Bunker B C, Haaland D M, Michalske T A and Smith W L 1989 Surf. Sci. 222 406
8. Dubois L H and Zegarski B R 1993 J. Phys. Chem. 97 1665
9. Grabbe A, Michalske T A and Smith W L 1995 J. Phys. Chem. 99 4648
10. Bakaev V A and Steele W A 1999 J. Chem. Phys. 111 9803
11. Leed E A, Sofo J O and Pantano C G 2005 Phys. Rev. B 72 155427
12. Plueddemann E P 1991 Silane Coupling Agents (New York: Plenum)
13. Roder A, Kob W and Binder K 2001 J. Chem. Phys. 114 7602
14. Feuston B P and Garofalini S H 1989 J. Chem. Phys. 91 564
15. Ceresoli D, Bernasconi M, Iarlori S, Parrinello M and Tosatti E 2000 Phys. Rev. Lett. 84 3787
16. Masini P and Bernasconi M 2002 J. Phys.: Condens. Matter 14 4133
17. Du M-H, Kolchin A and Cheng H-P 2003 J. Chem. Phys. 119 6418
18. Ferrari A M, Garrone E, Spoto G, Ugliengo P and Zecchina A 1995 Surf. Sci. 323 151
19. Zipoli F, Laino T, Laio A, Bernasconi M and Parrinello M 2006 J. Chem. Phys. 124 154707
20. Laio A and Parrinello M 2002 Proc. Natl Acad. Sci. USA 99 12562
21. Iannuzzi M, Laio A and Parrinello M 2003 Phys. Rev. Lett. 90 238302
22. van Beest B W H, Kramer G J and van Santen R A 1990 Phys. Rev. Lett. 64 1965
23. Horbach J and Kob W 1999 Phys. Rev. B 60 3169
24. Taraskin S N and Elliott S R 1997 Phys. Rev. B 56 8606
25. Benoit M, Ispas S, Jund P and Jullien R 2000 Eur. Phys. J. B 13 631
26. Donadio D, Bernasconi M and Tassone F 2003 Phys. Rev. B 68 134202
27. Rarivomanantsoa M, Jund P and Jullien R 2001 J. Phys.: Condens. Matter 13 6707
28. Berendsen H J C, Postma J P M, van Gunsteren W F and DiNola A 1984 J. Phys. Chem. 81 3684
29. Lide D R (ed) 1997 CRC Handbook of Chemistry and Physics (Boca Raton, FL: CRC Press)
30. Vande Vondele J, Krack M, Mohamed F, Parrinello M, Chassaing T and Hutter J 2005 Comput. Phys. Commun. 167 103
31. Lippert G, Hutter J and Parrinello M 1999 Theor. Chem. Acc. 103 124
32. Becke A D 1988 Phys. Rev. A 38 3098
33. Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
34. Goedecker S, Teter M and Hutter J 1996 Phys. Rev. B 54 1703
35. Laino T, Mohamed F, Laio A and Parrinello M 2006 J. Chem. Theory Comput. 2 1370
36. Raiteri P, Gervasio F L, Laio A, Micheletti C and Parrinello M 2006 J. Phys. Chem. B 110 3533
37. Ensig B, Laio A, Parrinello M and Klein M L 2005 J. Phys. Chem. B 109 6676
38. Laio A, Rodriguez-Fortea A, Gervasio F L, Ceccarelli M and Parrinello M 2005 J. Phys. Chem. B 109 6714
39. Zipoli F and Bernasconi M 2006 J. Phys. Chem. B 110 23403
40. Zipoli F, Bernasconi M and Laio A 2005 ChemPhysChem 6 1772
41. Churakov S V, Iannuzzi M and Parrinello M 2004 J. Phys. Chem. B 108 11567
42. Stirling A, Iannuzzi M, Parrinello M, Molnar F, Bernhart V and Luinstra G A 2005 Organometallics 24 2533
43. Stirling A, Iannuzzi M, Laio A and Parrinello M 2004 ChemPhysChem 5 1558
44. Donadio D and Bernasconi M 2005 Phys. Rev. B 71 073307
45. Brinker C J and Scherer G W 1996 Sol-Gel Science (Boston, MA: Academic) p116
46. Ciccotti G, Ferrario M, Haynes J T and Kapral R 1989 Chem. Phys. 129 241
47. Sprik M and Ciccotti G 1998 J. Chem. Phys. 109 7737
48. Jenks W P 1972 Chem. Rev. 72 705
49. Iarlori S, Ceresoli D, Bernasconi M, Donadio D and Parrinello M 2001 J. Phys. Chem. B 105 8007