Electrical transport through oligophenylene molecules: A first-principles study of the length dependence

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 12, 2003, Pages 1214111-1214114

  Kaun, Chao Cheng ^a   Larade, Brian ^a,b   Guo, Hong ^a  

^a MCGILL UNIVERSITY   (Canada)

^b HEWLETT PACKARD LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE DERIVATIVE; OLIGOPHENYLENE; UNCLASSIFIED DRUG;

ARTICLE; ELECTRIC CURRENT; ELECTRIC RESISTANCE; ELECTRON TRANSPORT; ELECTRONICS; MOLECULAR DYNAMICS; NANOTECHNOLOGY;

EID: 0038558464     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (38)

1. A. Aviram and M.A. Ratner, Chem. Phys. Lett. 29, 277 (1974).
2. For recent reviews, see, for example, C. Joachim, J.K. Gimzewski, and A. Aviram, Nature (London) 408, 541 (2000).
3. J. Chen, M.A. Reed, A.M. Rawlett, and J.M. Tour, Science 286, 1550 (1999); M.A. Reed, C. Zhou, C.J. Muller, T.P. Burgin, and J.M. Tour, ibid. 278, 252 (1997); M.A. Reed, J. Chen, A.M. Rawlett, D.W. Price, and J.M. Tour, Appl. Phys. Lett. 78, 3735 (2001).
4. J. Chen, M.A. Reed, A.M. Rawlett, and J.M. Tour, Science 286, 1550 (1999); M.A. Reed, C. Zhou, C.J. Muller, T.P. Burgin, and J.M. Tour, ibid. 278, 252 (1997); M.A. Reed, J. Chen, A.M. Rawlett, D.W. Price, and J.M. Tour, Appl. Phys. Lett. 78, 3735 (2001).
5. J. Chen, M.A. Reed, A.M. Rawlett, and J.M. Tour, Science 286, 1550 (1999); M.A. Reed, C. Zhou, C.J. Muller, T.P. Burgin, and J.M. Tour, ibid. 278, 252 (1997); M.A. Reed, J. Chen, A.M. Rawlett, D.W. Price, and J.M. Tour, Appl. Phys. Lett. 78, 3735 (2001).
6. R.M. Metzger, Acc. Chem. Res. 32, 950 (1999); J. Reichert, R. Ochs, D. Beckmann, H.B. Weber, M. Mayor, and H.v. Löhneysen, Phys. Rev. Lett. 88, 176804 (2002); C. Kergueris, J.-P. Bourgoin, S. Palacin, D. Esteve, C. Urbina, M. Magoga, and C. Joachim, Phys. Rev. B 59, 12505 (1999); X.D. Cui, A. Primak, X. Zarate, J. Tomfohr, O.F. Sankey, A.L. Moore, T.A. Moore, D. Gust, G. Harris, and S.M. Lindsay, Science 294, 571 (2001).
7. R.M. Metzger, Acc. Chem. Res. 32, 950 (1999); J. Reichert, R. Ochs, D. Beckmann, H.B. Weber, M. Mayor, and H.v. Löhneysen, Phys. Rev. Lett. 88, 176804 (2002); C. Kergueris, J.-P. Bourgoin, S. Palacin, D. Esteve, C. Urbina, M. Magoga, and C. Joachim, Phys. Rev. B 59, 12505 (1999); X.D. Cui, A. Primak, X. Zarate, J. Tomfohr, O.F. Sankey, A.L. Moore, T.A. Moore, D. Gust, G. Harris, and S.M. Lindsay, Science 294, 571 (2001).
8. R.M. Metzger, Acc. Chem. Res. 32, 950 (1999); J. Reichert, R. Ochs, D. Beckmann, H.B. Weber, M. Mayor, and H.v. Löhneysen, Phys. Rev. Lett. 88, 176804 (2002); C. Kergueris, J.-P. Bourgoin, S. Palacin, D. Esteve, C. Urbina, M. Magoga, and C. Joachim, Phys. Rev. B 59, 12505 (1999); X.D. Cui, A. Primak, X. Zarate, J. Tomfohr, O.F. Sankey, A.L. Moore, T.A. Moore, D. Gust, G. Harris, and S.M. Lindsay, Science 294, 571 (2001).
9. R.M. Metzger, Acc. Chem. Res. 32, 950 (1999); J. Reichert, R. Ochs, D. Beckmann, H.B. Weber, M. Mayor, and H.v. Löhneysen, Phys. Rev. Lett. 88, 176804 (2002); C. Kergueris, J.-P. Bourgoin, S. Palacin, D. Esteve, C. Urbina, M. Magoga, and C. Joachim, Phys. Rev. B 59, 12505 (1999); X.D. Cui, A. Primak, X. Zarate, J. Tomfohr, O.F. Sankey, A.L. Moore, T.A. Moore, D. Gust, G. Harris, and S.M. Lindsay, Science 294, 571 (2001).
10. D.J. Wold and C.D. Frisbie, J. Am. Chem. Soc. 123, 5549 (2001).
11. M. Di Ventra, S.T. Pantelides, and N.D. Lang, Phys. Rev. Lett. 84, 979 (2000); M. Di Ventra, S.-G. Kim, S.T. Pantelides, and N.D. Lang, ibid. 86, 288 (2001).
12. M. Di Ventra, S.T. Pantelides, and N.D. Lang, Phys. Rev. Lett. 84, 979 (2000); M. Di Ventra, S.-G. Kim, S.T. Pantelides, and N.D. Lang, ibid. 86, 288 (2001).
13. G. Cross, A. Schirmeisen, A. Stalder, P. Grütter, M. Tschudy, and U. Durig, Phys. Rev. Lett. 80, 4685 (1998).
14. D.J. Wold, R. Haag, M.A. Rampi, and C.D. Frisbie, J. Phys. Chem. B 106, 2813 (2002).
15. T. Ishida, W. Mizutani, Y. Aya, H. Ogiso, S. Sasaki, and H. Tokumoto, J. Phys. Chem. B 106, 5886 (2002).
16. 2 for a 100 nm radius tip, at 1 nN, (ignoring pull-off force) so that fewer molecules were estimated at the junction. Exactly how many molecules were contacted, however, remains unknown.
17. M. Magoga and C. Joachim, Phys. Rev. B 56, 4722 (1997).
18. M.P. Samanta, W. Tian, S. Datta, J.I. Henderson, and C.P. Kubiak, Phys. Rev. B 53, R7626 (1996).
19. M.A. Ratner, B. Davis, M. Kemp, V. Mujica, A. Roitberg, and S. Yaliraki, Ann. N.Y. Acad. Sci. 852, 22 (1998).
20. X.D. Cui, X. Zarate, J. Tomfohr, O.F. Sankey, A. Primak, A.L. Moore, T.A. Moore, D. Gust, G. Harris, and S.M. Lindsay, Nanotechnology 13, 5 (2002).
21. N.D. Lang and Ph. Avouris, Phys. Rev. B 64, 125323 (2001).
22. 17 Charge density is calculated by NEGF with external bias and gate potentials providing the electrostatic boundary condition. Transport properties are calculated by NEGF. For technical details see J. Taylor, H. Guo, and J, Wang, Phys. Rev. B 63, 245407 (2001); J. Taylor, Ph.D. thesis, McGill University, 2000; B. Larade, Ph.D. thesis, McGill University, 2002.
23. 17 Charge density is calculated by NEGF with external bias and gate potentials providing the electrostatic boundary condition. Transport properties are calculated by NEGF. For technical details see J. Taylor, H. Guo, and J, Wang, Phys. Rev. B 63, 245407 (2001); J. Taylor, Ph.D. thesis, McGill University, 2000; B. Larade, Ph.D. thesis, McGill University, 2002.
24. 17 Charge density is calculated by NEGF with external bias and gate potentials providing the electrostatic boundary condition. Transport properties are calculated by NEGF. For technical details see J. Taylor, H. Guo, and J, Wang, Phys. Rev. B 63, 245407 (2001); J. Taylor, Ph.D. thesis, McGill University, 2000; B. Larade, Ph.D. thesis, McGill University, 2002.
25. D.R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1982).
26. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002); D. Sanchez-Portal, P. Ordejón, E. Artacho, and J. Soler, Int. J. Quantum Chem. 65, 453 (1999).
27. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002); D. Sanchez-Portal, P. Ordejón, E. Artacho, and J. Soler, Int. J. Quantum Chem. 65, 453 (1999).
28. N.D. Lang, Phys. Rev. Lett. 79, 1357 (1997).
29. S.K. Nielsen, M. Brandbyge, K. Hansen, K. Stokbro, J.M. van Ruitenbeek, and F. Besenbacher, Phys. Rev. Lett. 89, 066804 (2002).
30. J. Heurich, J.C. Cuevas, W. Wenzel, and G. Schön, Phys. Rev. Lett. 88, 256803 (2002).
31. The molecular geometry was optimized as a free molecule with an Au atom terminating the S atom by using GAUSSIAN-98 software [M. J. Frisch et al., GAUSSIAN 98, Revision A.9 (Gaussian Inc., Pittsburgh, PA, 1998)]. Then, we remove the Au atom and put the molecule into the Au-molecule-Au junction. For different initial positions, there are two stable (metastable) conformations: planar [Fig. 1(b)] or nonplanar [Fig. 1(c)].
32. In our calculations, an electrode is composed of unit cells with 9 Au atoms oriented in the (100) direction repeated to ±∞.
33. 8 suggested a value of 2.3 Å for Au-S bond and 1.0 Å for H-Au. Sellers et al., [H. Sellers, A. Ulman, Y. Shnidman, and J.E. Eilers, J. Am. Chem. Soc. 115, 9389 (1993)] suggested that Au (100)-S distance at hollow site is 2.011 Å. Our fixed distances (2.1 Å for Au-S and 1.2 Å for H-Au) are close to these suggested equilibrium values. Furthermore, one knows that a pressure under 5 nN only has a tiny effect to conductance and the experimental data we compare were collected at 2 nN and 1 nN, hence our choice of these junction distances should be reasonable.
34. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, New York, 1995).
35. A.P. Jauho, N.S. Wingreen, and Y. Meir, Phys. Rev. B 50, 5528 (1994).
36. P.A. Derosa and J.M. Seminario, J. Phys. Chem. B 105, 471 (2001); J.M. Seminario, A.G. Zacarias, and P.A. Derosa, J. Chem. Phys. 116, 1671 (2002).
37. P.A. Derosa and J.M. Seminario, J. Phys. Chem. B 105, 471 (2001); J.M. Seminario, A.G. Zacarias, and P.A. Derosa, J. Chem. Phys. 116, 1671 (2002).
38. B. Larade, J. Taylor, Q.R. Zheng, H. Mehrez, P. Pomorski, and H. Guo, Phys. Rev. B 64, 195402 (2001).