Formation mechanisms and packing structures of alkoxyl and alkyl monolayers on Si(111): Theoretical studies with quantum chemistry and molecular simulation models

Langmuir

Volumn 19, Issue 18, 2003, Pages 7652-7661

  Pei, Yong ^a   Ma, Jing ^a   Jiang, Yuansheng ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; MOLECULAR MECHANICS CALCULATION; OCTADECANAL MONOLAYER; OCTADECENE MONOLAYER; QUANTUM CHEMISTRY;

COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SILICON; VAN DER WAALS FORCES;

MONOLAYERS;

EID: 0141718691     PISSN: 07437463     EISSN: None     Source Type: Journal    
DOI: 10.1021/la0341198     Document Type: Article

References (58)

1. Buriak, J. M. Chem. Commun. 1999, 1051-1060.
2. Sieval, A. B.; Linke, R.; Zuilhof, H.; Sudhodie;lter, E. J. R. Adv. Mater. 2000, 12, 1457-1460.
3. Buriak, J. M. Chem. Rev. 2002, 102, 1271-1308.
4. Xia, Y.; Whitesides, G. M. Angew. Chem. 1998, 110, 568-594
5. Angew. Chem., Int. Ed. 1998, 37, 550-575.
6. Manoudian, R. Surf. Sci. Rep. 1998, 30, 207-269.
7. Jiely, J. D.; Houston, J. E.; Mulder, J. A.; Hsung, R. P.; Zhu, X. Y. Tribol. Lett. 1999, 7, 103-107.
8. Terry, J.; Linford, M. R.; Wigren, C.; Cao, R.; Pianetta, P.; Chidsey, C. E. D. J. Chem. Phys. 1999, 85, 213-221.
9. Ulman, A. Chem. Rev. 1996, 96, 1533-1554.
10. Linford, M. R.; Chidsey, C. E. D. J. Am. Chem. Soc. 1993, 115, 12631-12632.
11. Linford, M. R.; Fenter, P.; Eisenberger, P. M.; Chidsey, C. E. D. J. Am. Chem. Soc. 1995, 117, 3145-3155.
12. (a) Sieval, A. B.; Demirel, A. L.; Nissink, J. W. M.; Linford, M. R.; van der Maas, J. H.; de Jeu, W. H.; Zuilhof, H.; Sudhölter, E. J. R. Langmuir 1998, 14, 1759-1768.
13. (b) Sieval, A. B.; Vleeming, V.; Zuilhof, H.; Sudhölter, E. J. R. Langmuir 1999, 15, 8288-8291.
14. (a) Cicero, R. L.; Linford, M. R.; Chidsey, C. E. D. Langmuir 2000, 16, 5688-5695.
15. (b) Cicero, R. L.; Chidsey, C. E. D.; Lopinski, G. P.; Wayner, D. D. M.; Wolkow, R. A. Langmuir 2002, 18, 305-307.
16. Terry, J.; Linford, M. R.; Wigren, C.; Cao, R.; Pianetta, P.; Chidsey, C. E. D. Appl. Phys. Lett. 1997, 71, 1056-1058.
17. Terry, J.; Linford, M. R.; Wigren, C.; Cao, R.; Pianetta, P.; Chidsey, C. E. D. J. Appl. Phys. 1999, 85, 213-221.
18. Effenberger, F.; Götz, G.; Bidingmainer, B.; Wezstein, M. Angew. Chem., Int. Ed. 1998, 37, 2462-2464.
19. (a) Stemart, M. P.; Buriak, J. M. Angew. Chem., Int. Ed. 1998, 37, 3251-3260.
20. (b) Stewart, M. P.; Buriak, J. M. J. Am. Chem. Soc. 2001, 123, 7821-7830.
21. Gurtner, C.; Wun, A. W.; Sailor, M. Angew Chem., Int. Ed. 1999, 38, 1966-1968.
22. Boukherroub, R.; Morin, S.; Bensebaa, F.; Wayner, D. D. M. Langmuir 1999, 15, 3831-3835.
23. Fabre, B.; Lopinski, G. P.; Wayner, D. D. M. Chem. Commun. 2002, 23, 2904-2905.
24. Boukherroub, R.; Morin, S.; Sharpe, P.; Wayner, D. D. M.; Allongue, P. Langmuir 2000, 16, 7429-7434.
25. Zhu, X. Y.; Boiadjiev, V.; Mulder, J. A.; Hsung, R. P.; Major, R. C. Langmuir 2000, 16, 6766-6772.
26. Major, R. C.; Zhu, X. Y. Langmuir 2001, 17, 5576-5580.
27. Jun, Y.; Le, D.; Zhu, X. Y. Langmuir 2002, 18, 3415-3417.
28. Sellers, H.; Ulman, A.; Shnidman, Y.; Eilers, J. E. J. Am. Chem. Soc. 1993, 115, 9389-9401.
29. (a) Li, T. W.; Chao, I.; Tao, Y. T. J. Phys. Chem. B 1998, 102, 2935-2946.
30. (b) Pertsin, A. J.; Grunze, M. Langmuir 1994, 10, 3668-3674.
31. (c) Ulman, A. Eilers, J. E.; Tillman, N. Langmuir 1989, 5, 1147-1152.
32. (a) Sieval, A. B.; van der Hout, B.; Zuilhof, H.; Sudhölter, E. J. R. Langmuir 2000, 16, 2987-2990.
33. (b) Sieval, A. B.; van der Hout B.; Zuilhof, H.; Sudhölter, E. J. R. Langmuir 2001, 17, 2172-2181.
34. Zhang, L.; Wesley, K.; Jiang, S. Langmuir 2001, 17, 6275-6281.
35. Yuan, S.; Cai, Z.; Jiang, Y. New J. Chem. 2003, 27, 626-633.
36. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogde, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
37. The Si-Si bond is fixed with the length of 2.346 Å corresponding to the bond length in the bulk Si crystal. To obtain a local minimum, the fixed Si atoms in the products 4 and 8 are relaxed for the further optimizations.
38. 2, version 3.5; Molecular Simulation Inc., 1997.
39. (a) Sun, H. Macromolecules 1995, 28, 701-712.
40. (b) Sun, H.; Mumby, S. J.; Maple, J. R.; Hagler, A. T. J. Phys. Chem. 1995, 99, 5873-5882.
41. (c) Hill, J. R.; Sauer, J. J. Phys. Chem. 1994, 98, 1238-1244.
42. (d) Hwang, M. J.; Stochfisch, T. P.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2515-2525.
43. (a) Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024-10035.
44. (b) Castongauy, L. A.; Rappé, A. K. J. Am. Chem. Soc. 1992, 114, 5832-5842.
45. (c) Rappé, A. K.; Colwell, K. S.; Casewit, C. J. Inorg. Chem. 1993, 32, 3438-3450.
46. Bateman, J. E.; Eagling, R. D.; Horrocks, B. R.; Houlton, A. J. Phys. Chem. B 2000, 104, 5557-5565.
47. Bean, A. R.; Newman, R. C. J. Phys. Chem. Solids 1971, 32, 1211.
48. Warnttjes, M.; Viellard, C.; Ozanam, F.; Chazalviel, J. N. J. Electrochem. Soc. 1995, 142, 4138.
49. Nosé, S. Mol. Phys. 1984, 52, 255-268.
50. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697.
51. The molecular tilt angle is defined as the angle between the surface normal vector and the vector from the oxygen atom to the last carbon atom in a molecular chain. The system tilt angle used here is the average of the molecular tilt angles.
52. The gauche defects in molecular chains were determined by analyzing the torsion angles of all alkoxyl chains. If a torsion angle in the alkoxyl chains differs by more than ±10° from that of the all-trans conformation (±180°), it is defined as a gauche defect. The gauche ratio is a ratio of gauche defects to the total number of torsion angles.
53. Liu, H.; Hamers, R. J. J. Am. Chem. Soc. 1997, 119, 7593-7594.
54. Lopinski, G. P.; Moffatt, D. J.; Wayner, D. D. M.; Wolkow, R. A. J. Am. Chem. Soc. 2000, 122, 3548-3549.
55. Kang, K. J.; Musgrave, C. B. J. Chem. Phys. 2002, 16, 9907-9913.
56. Laarhoven, L. J. J.; Mulder, P.; Wayner, D. D. M. Acc. Chem. Res. 1999, 32, 342-349.
57. Craievich, A. F.; Denicolo, I.; Doucet, J. Phys. Rev. B 1984, 30, 4782-4787.
58. Hautman, J.; Klein, M. L. J. Chem. Phys. 1990, 93, 7483-7492.