Electronic structure of metal/molecule/metal junctions: A density functional theory study of the influence of the molecular terminal group

Journal of Physical Chemistry B

Volumn 110, Issue 8, 2006, Pages 3493-3498

  Sun, Q ^a   Selloni, A ^a   Scoles, G ^a,b  

^a PRINCETON UNIVERSITY   (United States)

^b SISSA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRODES; ELECTRONIC STRUCTURE; FERMI LEVEL; PROBABILITY DENSITY FUNCTION; TOLUENE;

AROMATIC-ALIPHATIC MOLECULES; GOLD ELECTRODE; SPATIAL DEPENDENCE;

GOLD;

EID: 33644922680     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp053673i     Document Type: Article

References (32)

1. Selzer, Y.; Salomon, A.; Cahen, D. J. Phys. Chem. B 2002, 106, 10432-10439.
2. Liu, Y.-J.; Yu, H.-Z. ChemPhysChem 2003, 4, 335-342.
3. Metzger R. M. Chem. Rev. 2003, 103, 3803-3834.
4. Donhauser, Z. J.; Mantooth, B. A.; Kelly, K. F.; Bumm, L. A.; Monnell, J. D.; Stapleton, J. J.; Price, D. W., Jr.; Rawlett, A. M.; Allara, D. L.; Tour, J. M.; Weiss, P. S. Science 2001, 292, 2303-2307.
5. Ramachandran, G. K.; Hopson, T. J.; Rawlett, A. M.; Nagahara, L. A.; Primak, A.; Lindsay, S. M. Science 2003, 300, 1413-1416.
6. Lau, C. N.; Stewart, D. R.; Williams, R. S.; Bockrath, M. Nano Lett. 2004, 4, 569-572.
7. Wang, W.; Lee, T.; Reed, M. A. J. Phys. Chem. B, 2004, 108, 18398-18407.
8. Nitzan, A.; Ratner, M. A. Science 2003, 300, 1384-1389.
9. Joachim, C.; Gimzewski, J. K.; Aviram, A. Nature 2000, 405, 541-548.
10. (a) Piccinin, S.; Selloni, A.; Scandolo, S.; Car, R.; Scoles, G. J. Chem. Phys. 2003, 119, 6729.
11. (b) Sun, Q.; Selloni, A.; Scoles, G. ChemPhysChem 2005, 6, 1906-1910.
12. Xue, Y.; Datta, S.; Ratner, M. A. J. Chem. Phys. 2001, 115, 4292-4299.
13. Tomfohr, J. K.; Sankey, O. F. Phys. Rev. B 2002, 65, 245105-12.
14. Gebauer, R.; Car, R. Phys. Rev. Lett. 2004, 93, 160404-4.
15. Pflaum, J.; Bracco, G.; Schreiber, F.; Colorado, R., Jr.; Shmakova, O. E.; Lee, T. R.; Scoles, G.; Kahn, A. Surf. Sci. 2002, 498, 89-104.
16. Wold, D. J.; Haag, R.; Rampi, M. A.; Frisbie, C. D. J. Phys. Chem. B. 2002, 106, 2813-2816.
17. Beebe, J. M.; Engelkes, V. B.; Miller, L. L.; Frisbie, C. D. J. Am. Chem. Soc. 2002, 124, 11268-11269.
18. (a) Tersoff, J.; Hamann, D. R. Phys. Rev. Lett. 1983, 50, 1998-2001.
19. (b) Lang, N. D. Phys. Rev. B 1986, 34, 5947-5950.
20. (c) Datta, S. Electronic Transport in Mesoscopic Systems; Cambridge University Press: Cambridge, U. K., 1995; Chapter 3.
21. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
22. We used the PWSCF code by S. Baroni, S. De Gironcoli, A. Dal Corso, and P. Giannozzi, available at http://www.pwscf.org.
23. Nara, J.; Higai, S.; Morikawa, Y.; Ohno, T. J. Chem. Phys. 2004, 120, 6705-6711.
24. Leung, T. Y. B.; Schwartz, P.; Scoles, G.; Schreiber, F.; Ulman, A. Surf. Sci. 2000, 458, 34-52.
25. Salomon, A.; Cahen, D.; Lindsay, S.; Tomfohr, J.; Engelkes, V. B.; Frisbie, C. D. Adv. Mater. 2003, 15, 1881-1890.
26. (a) Lang, N. D. Phys. Rev. B 1988, 37, 10395-10398.
27. (b) Ciraci, S.; Tekman, E. Phys. Rev. B 1989, 40, 11969-11972.
28. (c) Ciraci, S. In Scanning Tunneling Microscopy III; Wiesendanger, R., Guenteroth, H.-J., Eds.; Springer-Verlag: Berlin, 1996; pp 182-197.
29. Xue, Y.; Ratner, M. A. Phys. Rev. B 2003, 68, 115407.
30. Grönbeck, H.; Curioni, A.; Andreoni, W. J. Am. Chem. Soc. 2000, 122, 3839-3842.
31. De Renzi, V.; Rousseau, R.; Marchetto, D.; Biagi, R.; Scandolo, S.; del Pennino, U. Phys. Rev. Lett. 2005, 95, 046904.
32. Engelkes, V. B.; Beebe, J. M.; Frisbie, C. D. J. Am. Chem. Soc. 2004, 126, 14287-14296.