Thiols and disulfides on the Au(111) surface: The headgroup-gold interaction

Journal of the American Chemical Society

Volumn 122, Issue 16, 2000, Pages 3839-3842

  Grönbeck, Henrik ^a   Curioni, Alessandro ^a   Andreoni, Wanda ^a  

^a IBM RESEARCH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

DISULFIDE; GOLD DERIVATIVE; THIOL DERIVATIVE;

ADSORPTION; ARTICLE; CHEMICAL STRUCTURE; DIMERIZATION; DISSOCIATION; DRUG BINDING; EQUILIBRIUM CONSTANT; HYDROGEN BOND;

EID: 0038476915     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja993622x     Document Type: Article

References (35)

1. See e.g.: Ulman, A. Chem. Rev. 1996, 96, 1533.
2. See e.g.: Delamarche, E.; Michel, B.; Biebuyck, H. A.: Gerber, Ch. Adv. Mater. 1996, 8, 719.
3. See e.g.: Whetten, R. L., et al. Acc. Chem. Res. 1999, 32, 397.
4. Hostetler, M. J.; Templeton, A. C.; Murray, R. W. Langmuir 1999, 15, 3782-3789. Hishida, T., et al. Langmuir. In press.
5. Hostetler, M. J.; Templeton, A. C.; Murray, R. W. Langmuir 1999, 15, 3782-3789. Hishida, T., et al. Langmuir. In press.
6. Biebuyck, H. A.; Bain, C. D.; Whitesides, G. M. Langmuir 1994, 10, 1825.
7. Fenter, P.; Eberhardt, A.; Eisenberger, P. Science 1994, 266, 1216.
8. Fenter, P.; Schreiber, F.; Berman, L.; Scoles, G.; Eisenberger, P.; Bedzyk, M. J. Surf. Sci. 1998, 412/413, 213. Schreiber, P.; Eberhardt, A.; Leung, T. Y. B.; Schwartz, P.; Wetterer, S. M.; Lavrich, D. J.; Berman, L.; Fenter, P.; Eisenberger, P.; Scoles, G. Phys. Rev. B 1998, 57, 12476.
9. Fenter, P.; Schreiber, F.; Berman, L.; Scoles, G.; Eisenberger, P.; Bedzyk, M. J. Surf. Sci. 1998, 412/413, 213. Schreiber, P.; Eberhardt, A.; Leung, T. Y. B.; Schwartz, P.; Wetterer, S. M.; Lavrich, D. J.; Berman, L.; Fenter, P.; Eisenberger, P.; Scoles, G. Phys. Rev. B 1998, 57, 12476.
10. Nuzzo, R. G.; Zegarski, B. R.; Dubois, L. H. J. Am. Chem. Soc. 1987, 109, 733.
11. (a) Sellers, H., et al. J. Am. Chem. Soc. 1993, 115, 9389.
12. (b) Sellers, H. Surf. Sci. 1993, 294, 99.
13. Beardmore, K. M.; Kress, J. D.; Grønbech-Jensen, N.; Bishop, A. R. Chem. Phys. Lett. 1998, 286, 40.
14. Takeuchi, N.; Chan C. T.; Ho K. M. Phys. Rev. B 1991, 43, 13899.
15. Hakkinen H.; Barnett R. N.; Landman U. Phys. Rev. Lett. 1999, 82, 3264.
16. Calculations used the CPMD code by J. Hutter: CPMD 3.0 Copyright IBM Corporation (1990-1997) and MPI Festkörperforschung Stuttgart 1997.
17. A more extensive account will be published elsewhere.
18. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1 133.
19. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1 133.
20. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
21. Ceperley, D. M.; Adler, B. J. Phys. Rev. Lett. 1980, 45, 566.
22. BLYP: Becke, A. D. Phys. Rev. A 1988, 38, 3098. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
23. BLYP: Becke, A. D. Phys. Rev. A 1988, 38, 3098. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
24. PBE: Perdew, J. P.; Burke, K.; Emzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
25. Troullier, N.; Martins, J. L. Phys. Rev. B 1992, 46, 1754.
26. Pulay, P. Chem. Phys. Lett. 1980, 73, 393. Hutter, J.; Lüthi, H. P.; Parrinello, M. Comput. Mater. Sci. 1994, 2, 244.
27. Pulay, P. Chem. Phys. Lett. 1980, 73, 393. Hutter, J.; Lüthi, H. P.; Parrinello, M. Comput. Mater. Sci. 1994, 2, 244.
28. A uniform sampling of the Brillouin zone was used to ensure convergent results.
29. Khein, A.; Singh, D. J.; Umrigar, C. J. Phys. Rev. B 1995, 51, 4105.
30. Kevan, S. D.; Gaylord, R. H. Phys. Rev. B 1987, 36, 5809.
31. Nicovic, J. M.; Kreutter, K. D.; van Dijk, C. A.; Wine, P. H. J. Phys. Chem. 1992, 96, 2518.
32. Lide, D. R. CRC Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 1994.
33. Lavrich, D. J.; Wetterer, S. M.; Bernasek S. L.; Scoles, G. J. Phys. Chem. B 1998, 102, 3456.
34. The optimized geometries are available as Supporting Information.
35. See e.g.: Mar, W.; Klein, M. L. Langmuir 1994, 10, 188. However, for SAMs the situation may well be different, and other configurations may become relevant.