Adsorption of benzene-1,4-dithiol on the Au(111) surface and its possible role in molecular conductance

Journal of the American Chemical Society

Volumn 128, Issue 28, 2006, Pages 8996-8997

  Pontes, Renato B ^a   Novaes, Frederico D ^a   Fazzio, Adalberto ^a   Da Silva, Antônio J R ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE DERIVATIVE; DITHIOL DERIVATIVE; GOLD;

ADSORPTION; ARTICLE; CHEMICAL STRUCTURE; CONDUCTANCE; DENSITY FUNCTIONAL THEORY; ELECTRONICS; ENERGY; MOLECULAR DYNAMICS;

EID: 33746265789     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0612495     Document Type: Article

References (29)

1. Cuniberti, G., Fagas, G., Richter, K., Eds. Introducing Molecular Electronics; Springer: Berlin, 2005.
2. Reed, M. A., Lee, T., Eds. Molecular Nanoelectronics; Am. Sci.; Stevenson Ranch, 2003.
3. Nitzan, A.; Ratner, M. A. Science 2003, 300, 1384-1389.
4. Joachim, C.; Ratner, M. A. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 8801-8808.
5. Ke, S.-H.; Baranger, H. U.; Yang, W. J. Am. Chem. Soc. 2004, 126, 15897-15904.
6. Xue, Y.; Ratner, M. A. Phys. Rev. B 2004, 69, 085403(1)-085403(4).
7. Yaliraki, S. N.; Roitberg, A. E.; Gonzales, C.; Mujica, V.; Ratner, M. A. J. Chem. Phys. 1999, 111, 6997-7002.
8. (a) Di Ventra, M.; Pantelides, S. T.; Lang, N. D. Phys. Rev. Lett. 2000, 84, 979-982.
9. (b) Di Ventra, M.; Lang, N. D.; Pantelides, S. T. Chem. Phys. 2002, 281, 189-198.
10. Emberly, E. G.; Kirczenow, G. Phys. Rev. Lett. 2003, 91, 188301(1)-188301(4).
11. Stokbro, K.; Taylor, J.; Brandbyge, M.; Mozos, J.-L.; Ordejon, P. Comput. Mater. Sci. 2003, 27, 151-160.
12. Nara, J.; Geng, W. T.; Kino, H.; Kobayashi, N.; Ohno, T. J. Chem. Phys. 2004, 121, 6485-6492.
13. Basch, H.; Cohen, R.; Ratner, M. A. Nano Lett. 2005, 5, 1668-1675.
14. Xiao, X.; Xu, B.; Tao, N. J. Nano Lett. 2004, 4, 267-271 and references therein.
15. Reed, M. A.; Zhou, C.; Muller, C. J.; Burgin, T. P.; Tour, J. M. Science 1997, 278, 252-254.
16. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864-B871.
17. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138.
18. Soler, J. M.; Artacho, E.; Gale, J. D.; Garćia, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. Phys.; Condens. Matter. 2002, 14, 2745-2779.
19. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
20. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993-2006.
21. Artacho, A.; Sánchez-Portal, D.; Ordejón, P.; Garcia, A.; Soler, J. M. Phys. Status Solidi B 1999, 215, 809-817.
22. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192.
23. At very high coverages, it has been proposed that BDT will pack in herringbone-like structures. See: Leng, Y.; Krstiæ, P. S.; Wells, J. C.; Cummings, P. T.; Dean, D. J. J. Chem. Phys. 2005, 122, 244721(1)-244721(12).
24. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566.
25. Trans-SAMPA code. Novaes, F. D.; da Silva, A. J. R.; Fazzio, A. Braz. J. Phys. 2006, to be published.
26. Taylor, J.; Guo, H.; Wang, J. Phys. Rev. B 2001, 63, 245407(1)-245407- (13).
27. Brandbyge, M.; Mozos, J.-L.; Ordejon, P.; Taylor, J.; Stokbro, K. Phys. Rev. B 2002, 65, 165401(1)-165401(17).
28. A similar configuration has been recently found for a benzenethiol in Au(111), see: (a) Nara, J.; Higai, S.; Morikawa, Y.; Ohno, T. J. Chem. Phys. 2004, 120, 6705-6711.
29. (b) Biliæ, A.; Reimers, R.; Hush, N. S. J. Chem. Phys. 2005, 122, 094708(1)-094708(15).