Vibronic effects in single molecule conductance: First-principles description and application to benzenealkanethiolates between gold electrodes

Journal of Physical Chemistry C

Volumn 112, Issue 26, 2008, Pages 9880-9890

  Benesch, C ^a   Cizek M ^b   Klimes J ^b   Kondov, I ^a,c   Thoss, M ^a   Domcke, W ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b CHARLES UNIVERSITY   (Czech Republic)

^c KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CHEMICAL BONDS; ELECTRODES; ELECTRONIC STRUCTURE; GOLD; MOLECULAR ORBITALS; PHOTOLITHOGRAPHY; QUANTUM CHEMISTRY; SOLID STATE PHYSICS; TRANSPORT PROPERTIES;

ALKANETHIOLATE BRIDGES; BENZENE RINGS; CHARGE TRANSPORTING; ELECTRONIC-STRUCTURE CALCULATIONS; FIRST-PRINCIPLES; GOLD ELECTRODES; HOLE TRANSPORTING; MOLECULAR JUNCTIONS; ORBITALS; SCATTERING THEORY; SINGLE MOLECULE CONDUCTANCE; SINGLE-MOLECULE JUNCTIONS; VIBRATIONAL MOTIONS; VIBRONIC COUPLING; VIBRONIC EFFECTS;

MOLECULES;

EID: 53549105254     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp711940n     Document Type: Article

References (64)

1. Reed, M.: Zhou, C.: Muller, C.; Burgin, T.: Tour, J. Science 1997, 278, 252.
2. Park, H.; Park, J.; Lim, A.; Anderson, E.; Alivisatos, A.; McEuen, P. Nature (London) 2000, 407, 57.
3. Smit, R.; Noat, Y.; Untiedt, C.; Lang, N.; van Hemert, M.; van Ruitenbeek, J. Nature (London) 2002, 419, 906.
4. Weber, H. B.; Reichert, J.; Weigend, F.; Ochs, R.; Beckmann, D.; Mayor, M.; Ahlrichs, R.; v.; Löhneysen, H. Chem. Phys. 2002, 281, 113-125.
5. Xiao, X.; Xu, B.; Tao, N. Nano Lett. 2004, 4, 267.
6. Qiu, X.; Nazin, G.; Ho, W. Phys. Rev. Lett. 2004, 92, 206102.
7. Liu, N.; Pradhan, N.; Ho, W. J. Chem. Phys. 2004, 120, 11371.
8. Tao, N. J. Nat. Nano. 2006, 1, 173.
9. Chen, F.; Hihath, J.; Huang, Z.; Li, X.; Tao, N. Annu. Rev. Phys. Chem. 2007, 58, 535.
10. Hänggi, P., Ratner, M. S. Y., Eds.; Chem. Phys. 281, special issue on "Processes in molecular wires".
11. Nitzan, A.; Ratner, M. Science 2003, 300, 1384.
12. Cuniberti, G.; Fagas, G.; Richter, K. Introducing Molecular Electronics; Springer: Heidelberg, 2005.
13. Gaudioso, J.; Lauhon, L. J.; Ho, W. Phys. Rev. Lett. 2000, 85, 1918.
14. Thyssen, W. H. A.; Djukic, D.; Otte, A. F.; Bremmer, R. H.; van Ruitenbeek, J. M. Phys. Rev. Lett. 2006, 97, 226806.
15. Djukic, D.; Thygesen, K. S.; Untiedt, C.; Smit, R. H. M.; Jacobsen, K. W.; van Ruitenbeek, J. M. Phys. Rev. B 2005, 71, 161402.
16. Böhler, T.; Edtbauer, A.; Scheer, E. Phys. Rev. B 2007, 76, 125432.
17. Parks, J.; Champagne, A.; Hutchison, G.; Flores-Torres, S.; Abruna, H.; Ralph, D. Phys. Rev. Lett. 2007, 99, 026601.
18. Pasupathy, A. N.; Park, J.; Chang, G; Soldatov, A. V.; Lebedkin, S.; Bialczak, R. C.; Grose, J. E.; Donev, L. A. K.; Sethna, J. P.; Ralph, D. C.; McEuen, P. L. Nano Lett. 2005, 5 (2), n/a.
19. Ogawa, N.; Mikaelian, G.; Ho, W. Phys. Rev. Lett. 2007, 98, 166103.
20. Gaudioso, J.; Ho, W. J. Am. Chem. Soc. 2001, 123, 10095-10098.
21. Kushmerick, J.; Lazorcik, J.; Patterson, C.; Shashidhar, R.; Seferos, D. S.; Bazan, G. C. Nano Lett. 2004, 4, 639.
22. Galperin, M.; Ratner, M. A.; Nitzan, A. J. Phys.: Condens. Matter 2007, 19, 103201.
23. Gagliardi, A.; Solomon, G.; Pecchia, A.; Frauenheim, T.; Di, A. C.; Reimers, J.; Hush, N. Phys. Rev. B 2007, 75, 174306.
24. Sergueev, N.; Demkov, A.; Guo, H. Phys. Rev. B 2007, 75, 233418.
25. Mitra, A.; Aleiner, I.; Millis, A. J. Phys. Rev. B 2007, 75, 233418.
26. Pecchia, A.; Carlo, A. D. Nano Lett. 2004, 4, 2109.
27. Chen, Y.; Zwolak, M.; Ventra, M. D. Nano Lett. 2005, 5, 813.
28. Frederiksen, T.; Paulsson, M.; Brandbyge, M.; Jauho, A. Phys. Rev. B 2007, 75, 205413.
29. Troisi, A.; Ratner, M. A.; Nitzan, A. J. Chem. Phys. 2003, 118, 6072.
30. Jiang, J.; Kula, M.; Luo, Y. J. Chem. Phys. 2006, 124, 34708.
31. Galperin, M.; Ramer, M.; Nitzan, A. Phys. Rev. B 2006, 73, 045314.
32. Emberly, E.; Kirczenow, G. Phys. Rev. B 2000, 61, 5740.
33. Boese, D.; Schoeller, H. Europhys. Lett. 2001, 54, 668.
34. May, V.; Kühn, O. Chem. Phys. Lett. 2006, 420, 192-198.
35. Lehmann, J.; Kohler, S.; May, V.; Hänggi, P. J. Chem. Phys. 2004, 121, 2278.
36. Koch, J.; von Oppen, F. Phys. Rev. Lett. 2005, 94, 206804.
37. Nowack, K.; Wegewijs, M. cond-mat/0506552.
38. Bonca, J.; Trugman, S. A. Phys. Rev. Lett. 1995, 75, 2566.
39. Ness, H.; Shevlin, S.; Fisher, A. Phys. Rev. B 2001, 63, 125422.
40. Cizek, M.; Thoss, M.; Domcke, W. Phys. Rev. B 2004, 70, 125406.
41. Cizek, M.; Thoss, M.; Domcke, W. Czech. J. Phys. 2005, 55, 189.
42. Domcke, W. Phys. Rep. 1991, 208, 97.
43. Benesch, C.; Cizek, M.; Thoss, M.; Domcke, W. Chem. Phys. Lett. 2006, 430, 355.
44. Cederbaum, L.; Domcke, W. J. Chem. Phys. 1974, 60, 2678.
45. Reference 44 outlines how correlation and orbital relaxation effects can be included in the Hamiltonian.
46. Cizek, M. to be published.
47. mk on the nuclear coordinates, see ref 64.
48. Härtle, R.; Benesch, C.; Thoss, M. Phys. Rev. B 2008, 77, 205314.
49. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
50. Basch, H.; Ramer, M. A. J. Chem. Phys. 2003, 119, 11926.
51. Kurnikov, L.; Beratan, D. J. Chem. Phys. 1996, 105, 9561.
52. Galperin, M.; Toledo, S.; Nitzan, A. J. Chem. Phys. 2002, 117, 10817.
53. Löwdin, P.-O. J. Chem. Phys. 1950, 18, 365.
54. Mayer, I. Int. J. Quantum Chem. 2002, 90, 63.
55. Klimes, J. Master's thesis; Charles University: Prague.
56. Kondov, I.; Cizek, M.; Benesch, C.; Wang, H.; Thoss, M. J. Phys. Chem. C 2007, 111, 11970-11981.
57. Lopez Sancho, M.; Lopez Sancho, J.; Rubio, J. J. Phys. F: Met. Phys. 1985, 15, 851.
58. Mehl, M.; Papaconstantopoulos, D. Phys. Rev. B 1996, 54, 4519.
59. Ryndyk, D. A.; Hartung, M.; Cuniberti, G. Phys. Rev. B 2006, 73, 045420.
60. Nitzan, A. Annu. Rev. Phys. Chem. 2001, 52, 681-750.
61. Meir, Y.; Wingreen, N. Phys. Rev. Lett. 1992, 68, 2512.
62. 0 denotes the transition between the respective vibrational ground states.
63. Ke, S.; Baranger, H. U.; Yang, W. J. Chem. Phys. 2005, 123, 114701.
64. Caspary-Toroker, M.; Peskin, U. J. Chem. Phys. 2007, 127, 154706.