Binding at molecule/gold transport interfaces. II. Orbitals and density of states

Journal of Chemical Physics

Volumn 119, Issue 22, 2003, Pages 11943-11950

  Basch, Harold ^a,b   Ratner, Mark A ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

^b BAR ILAN UNIVERSITY   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; ELECTRONIC DENSITY OF STATES; ENERGY GAP; FERMI SURFACE; GOLD; GREEN'S FUNCTION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION;

DITHIOL; MOLECULAR JUNCTION BINDING;

INTERFACES (MATERIALS);

EID: 0345790275     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1613942     Document Type: Article

References (36)

1. H. Basch and M. A. Ratner, J. Chem. Phys. 119, 11926 (2003), preceding paper
2. S. Datta, Superlattices Microstruct. 28, 253 (2000).
3. T. W. Kelly and C. D. Frisbie, J. Vac. Sci. Technol. B 18, 632 (2000)
4. J. M. Beebe et al., J. Am. Chem. Soc. 124, 11268 (2002).
5. V. Mujica et al., J. Chem. Phys. 104, 7296 (1996).
6. R. Landauer, Philos. Mag. 218, 863 (1970).
7. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
8. E. G. Emberly and G. Kirczenow, Phys. Rev. B 58, 10911 (198)
9. E. G. Emberly and G. Kirczenow, Phys. Rev. B 61, 5740 (2000)
10. E. G. Emberly and G. Kirczenow, Phys. Rev. B 64, 125318 (2001).
11. P. A. Derosa and J. G. Seminario, J. Phys. Chem. B 105. 471 (2001)
12. J. M. Seminario, A. G. Zacarias, and P. D. Derosa, J. Chem. Phys. 116, 1671 (2001).
13. Y. Xue, S. Datta, and M. A. Ratner, J. Chem. Phys. 115, 4292 (2001).
14. B. Larade, J. Taylor, H. Mehrez, and H. Guo, Phys. Rev. B 64, 075420 (2001).
15. M. Brandbyge, J.-L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002)
16. The importance of several levels in facilitating transport is stressed by J. Heurich et al., Phys. Rev. Lett. 88, 256803 (2002).
17. F.-R. F. Fan, J. Yang, L. Cai, D. W. Price, Jr., S. M. Dirk, D. V. Kosynkin, Y. Yao, A. M. Rawlett, J. M. Tour, and A. J. Bard, J. Am. Chem. Soc. 124, 5550 (2002).
18. W. Tian et al., J. Chem. Phys. 109, 2874 (1998).
19. S. N. Yaliraki et al., J. Chem. Phys. 111, 6997 (1999).
20. P. Damle, A. W. Ghosh, and S. Datta, Chem. Phys. 281, 171 (2002).
21. L. E. Hall, J. R. Reimers, N. S. Hush, and K. Silverbrook, J. Chem. Phys. 112, 1510 (2000).
22. Y. Karzazi, J. Cornil, and J. L. Bredas, J. Am. Chem. Soc. 123, 10076 (2001).
23. Partial charging for Au is suggested to be smaller than for Cu or Ag by C. Majumder et al., J. Chem. Phys. 117, 7669 (2002).
24. J. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
25. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
26. M. Di Ventra, S. T. Pantelides, and N. D. Lang, Phys. Rev. Lett. 84, 979 (2000).
27. H. H. Li, Y. D. Li, and C. K. Wang, Acta Phys. Sin. 51, 1239 (2002).
28. A. Nitzan, Annu. Rev. Phys. Chem. 52, 681 (2001).
29. Y. Meir and N. S. Wingreen, Phys. Rev. Lett. 68, 2512 (1992).
30. L. E. Hall et al., J. Chem. Phys. 112, 1510 (2000).
31. D. E. Richardson and H. Taube, Coord. Chem. Rev. 60, 107 (1984).
32. E. G. Petrov et al., J. Phys. Chem. B 106, 2381 (2002).
33. S. S. Skourtis and D. Beratan, J. Phys. Chem. B 101, 1215 (1997).
34. A. Troisi and M. A. Ratner, J. Am. Chem. Soc. 124, 14528 (2002).
35. W. J. Liang et al., Nature (London) 417, 725 (2002).
36. J. Park et al., Nature (London) 417, 722 (2002).