Ab initio study of the alternating current impedance of a molecular junction

Journal of Chemical Physics

Volumn 120, Issue 7, 2004, Pages 3387-3396

  Baer, Roi ^a   Seideman, Tamar ^b   Ilani, Shahal ^c   Neuhauser, Daniel ^d  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b NORTHWESTERN UNIVERSITY   (United States)

^c WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^d UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALTERNATING CURRENTS (AC); MOLECULAR JUNCTIONS;

APPROXIMATION THEORY; CAPACITORS; CURRENT DENSITY; CURRENT VOLTAGE CHARACTERISTICS; ELECTRIC CONDUCTANCE; ELECTRIC CURRENTS; ELECTRIC INDUCTORS; ELECTRICITY; GREEN'S FUNCTION; LASER APPLICATIONS; OSCILLATIONS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; RESISTORS;

ELECTRIC IMPEDANCE;

EID: 1642373935     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1640611     Document Type: Article

References (66)

1. M. Bockrath, D. H. Cobden, P. L. McEuen, N. G. Chopra, A. Zettl, A. Thess, and R. E. Smalley, Science 275, 1922 (1997).
2. M. A. Reed, C. Zhou, C. J. Muller, T. P. Burgin, and J. M. Tour, Science 278, 252 (1997).
3. C. Kergueris, J. P. Bourgoin, S. Palacin, D. Esteve, C. Urbina, M. Magoga, and C. Joachim, Phys. Rev. B 59, 12505 (1999).
4. S. Creager, C. J. Yu, C. Bamdad et al., J. Am. Chem. Soc. 121, 1059 (1999).
5. K. Slowinski, H. K. Y. Fong, and M. Majda, J. Am. Chem. Soc. 121, 7257 (1999).
6. 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. M. L. Chabinyc, X. X. Chen, R. E. Holmlin, H. Jacobs, H. Skulason, C. D. Frisbie, V. Mujica, M. A. Ratner, M. A. Rampi, and G. M. Whitesides, J. Am. Chem. Soc. 124, 11730 (2002).
8. J. G. Kushmerick, D. B. Holt, J. C. Yang, J. Naciri, M. H. Moore, and R. Shashidhar, Phys. Rev. Lett. 89, 086802 (2002).
9. D. Porath, A. Bezryadin, S. de Vries, and C. Dekker, Nature (London) 403, 635 (2000).
10. M. S. Fuhrer, J. Nygard, L. Shih et al., Science 288, 494 (2000).
11. J. Park, A. N. Pasupathy, J. I. Goldsmith et al., Nature (London) 417, 722 (2002).
12. H. B. Weber, J. Reichert, F. Weigend, R. Ochs, D. Beckmann, M. Mayor, R. Ahlrichs, and H. von Lohneysen, Chem. Phys. 281, 113 (2002).
13. N. B. Zhitenev, H. Meng, and Z. Bao, Phys. Rev. Lett. 88, 226801 (2002).
14. A. Nitzan and M. A. Ratner, Science 300, 1384 (2003).
15. J. Jortner and M. Ratner, Molecular Electronics (Blackwell Science, New York, 1997).
16. These relations hold when there are no phase coherent effects between components. This can happen, for example, when the distance between the components is much larger than the electronic phase relaxation length.
17. A. P. Jauho, N. S. Wingreen, and Y. Meir, Phys. Rev. B 50, 5528 (1994).
18. L. Chen and C. Ting, Phys. Rev. Lett. 64, 3159 (1990).
19. O. Cuniberti, M. Sassetti, and B. Kramer, Phys. Rev. B 57, 1515 (1998).
20. S. Datta and M. P. Anantram, Phys. Rev. B 45, 13761 (1992).
21. A. Tikhonov, R. D. Coalson, and Y. Dahnovsky, J. Chem. Phys. 117, 567 (2002).
22. A. Tikhonov, R. D. Coalson, and Y. Dahnovsky, J. Chem. Phys. 116, 10909 (2002).
23. J. Lehmann, S. Kohler, P. Hanggi, and A. Nitzan, Phys. Rev. Lett. 88, 228305 (2002).
24. J. Lehmann, S. Kohler, P. Hanggi, and A. Nitzan, J. Chem. Phys. 118, 3283 (2003).
25. R. Landauer, IBM J. Res. Dev. 1, 223 (1957).
26. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, Cambridge, 1995).
27. Y. Imry and R. Landauer, Rev. Mod. Phys. 71, S306 (1999).
28. R. Baer and D. Neuhauser, J. Am. Chem. Soc. 124, 4200 (2002).
29. D. Walter, D. Neuhauser, and R. Baer, Chem. Phys. (to be published).
30. C. Liu, D. Walter, D. Neuhauser, and R. Baer, J. Am. Chem. Soc. 125, 13936 (2003).
31. R. Baer and D. Neuhauser, Chem. Phys. 281, 353 (2002).
32. C. Joachim and J. F. Vinuesa, Europhys. Lett. 33, 635 (1996).
33. V. Mujica, A. Nitzan, Y. Mao, W. Davis, M. Kemp, A. Roitberg, and M. A. Ratner, Adv. Chem. Phys. 107, 403 (1999).
34. M. Buttiker and H. Thomas, Quantum-Effect Physics, Electronics and Applications (Institute of Physics and Physical Society, Bristol, 1992).
35. M. Buttiker, A. Pretre, and H. Thomas, Phys. Rev. Lett. 70, 4114 (1993).
36. K. Hirose and M. Tsukada, Phys. Rev. B 51, 5278 (1995).
37. V. Mujica, A. E. Roitberg, and M. Ratner, J. Chem. Phys. 112, 6834 (2000).
38. S. Pleutin, H. Grabert, G. L. Ingold, and A. Nitzan, J. Chem. Phys. 118, 3756 (2003).
39. P. Damle, A. W. Ghosh, and S. Datta, Chem. Phys. 281, 171 (2002).
40. M. Di Ventra, S. T. Pantelides, and N. D. Lang, Phys. Rev. Lett. 84, 979 (2000).
41. Y. Q. Xue, S. Datta, and M. A. Ratner, Chem. Phys. 281, 151 (2002).
42. J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63, 245407 (2001).
43. N. D. Lang and P. Avouris, Phys. Rev. Lett. 81, 3515 (1998).
44. N. D. Lang and P. Avouris, Phys. Rev. Lett. 84, 358 (2000).
45. R. Baer and D. Neuhauser, Int. J. Quantum Chem. 91, 524 (2003).
46. We have checked that the dc impedance is not affected by the choice of the point where the current is computed. The ac impedance may be sensitive to such a choice. This is not an artifact: an experiment will also have to define the exact choice of points of measurement of the current.
47. M. Caspary, L. Berman, and U. Peskin, Chem. Phys. Lett. 369, 232 (2003).
48. Y. Oreg and A. M. Finkelstein, Phys. Rev. B 54, 14265 (1996).
49. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
50. G. Vignale and W. Kohn, Phys. Rev. Lett. 77, 2037 (1996).
51. P. L. de Boeij, F. Kootstra, J. A. Berger, R. van Leeuwen, and J. G. Snijders, J. Chem. Phys. 115, 1995 (2001).
52. M. K. Harbola and A. Banerjee, Phys. Rev. A 60, 5101 (1999).
53. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
54. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
55. M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
56. D. Neuhauser and M. Baer, J. Chem. Phys. 90, 4351 (1989).
57. R. Baer and D. Neuhauser, Chem. Phys. Lett. 374, 459 (2003).
58. A. Nitzan, Annu. Rev. Phys. Chem. 52, 681 (2001).
59. U. V. Riss and H. D. Meyer, J. Chem. Phys. 105, 1409 (1996).
60. T. Seideman and W. H. Miller, J. Chem. Phys. 97, 2499 (1992).
61. A detailed account of the method will be published separately.
62. T. Iitaka, S. Nomura, H. Hirayama, X. W. Zhao, Y. Aoyagi, and T. Sugano, Phys. Rev. E 56, 1222 (1997).
63. R. Baer, M. Head-Gordon, and D. Neuhauser, J. Chem. Phys. 109, 6219 (1998).
64. We note that for these small slabs the energy of the HOMO is not a good estimate of the ionization energy. In this system, the HOMO energy is about -1. 5 eV, the EN-1-EN energy is -4.2 eV.
65. R. Baer, S. Weiss, and D. Neuhauser, Nano. Lett. (to be published).
66. D. Segal and A. Nitzan, Chem. Phys. 281, 235 (2002).