Theoretical analysis of electron transport through organic molecules

Journal of Chemical Physics

Volumn 120, Issue 3, 2004, Pages 1542-1554

  Tomfohr, John ^a   Sankey, Otto F ^a  

^a ARIZONA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; COMPUTER SIMULATION; CURRENT VOLTAGE CHARACTERISTICS; ELECTRIC CONDUCTANCE; ELECTRON SCATTERING; ELECTRONIC DENSITY OF STATES; FERMI LEVEL; GREEN'S FUNCTION; HAMILTONIANS; MOLECULAR DYNAMICS; OLIGOMERS; ORGANIC COMPOUNDS;

BENZENE-DITHIOL; DENSITY FUNCTIONAL THEORY; LANDAUER FORMALISMS; MOLECULE-MOLECULE INTERACTIONS; PHENYLENE-ETHYNYLENE OLIGOMERS;

ELECTRON TRANSPORT PROPERTIES;

EID: 1142291784     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1625911     Document Type: Article

References (53)

1. R. Haydock, in Solid State Physics (Academic, New York, 1980), Vol. 35.
2. X. Zhang, L. Fonseca, and A. A. Demkov, Phys. Status Solidi B 233, 70 (2002).
3. P. S. Damle, A. W. Ghosh, and S. Datta, Phys. Rev. B 64, 201403 (2001).
4. J. P. Lewis, K. R. Glaesemann, G. A. Voth, J. Fritsch, A. A. Demkov, J. Ortega, and O. F. Sankey, Phys. Rev. B 64, 195103 (2001)
5. A. A. Demkov, J. Ortega, O. F. Sankey, and M. P. Grumbach, ibid. 52, 1618 (1995)
6. O. F. Sankey and D. J. Niklewski, ibid. 40, 3979 (1989).
7. The SIESTA code is by P. Ordejón, D. Sánchez-Portal, E. Artacho, J. M. Soler, and A. García;
8. P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, 10441 (1996)
9. D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quantum Chem. 65, 453 (1997).
10. W. Tian, S. Datta, S. Hong, R. Reifenberger, J. I. Henderson, and C. P. Kubiak, J. Chem. Phys. 109, 2874 (1998).
11. E. Emberly and G. Kirczenow, Phys. Rev. Lett. 81, 5205 (1998).
12. V. Mujica, M. Kemp, and M. A. Ratner, J. Chem. Phys. 101, 6849 (1994).
13. B. A. Lippmann and J. Schwinger, Phys. Rev. 79, 469 (1950).
14. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, Cambridge, 1995).
15. J. K. Tomfohr and O. F. Sankey, Phys. Status Solidi B 226, 115 (2001).
16. M. Di Ventra, S. T. Pantelides, and N. D. Lang, Phys. Rev. Lett. 84, 979 (2000).
17. V. A. Sablikov, S. V. Polyakov, and M. Büttiker, Phys. Rev. B 61, 13763 (2000).
18. J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63, 245407 (2001).
19. M. Brandbyge, J. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002).
20. M. Paulsson and S. Stafström, Phys. Rev. B 64, 035416 (2001).
21. J. K. Tomfohr and O. F. Sankey, Phys. Rev. B 65, 245105 (2002).
22. The planewave calculations have been performed using the Vienna Ab-initio Simulation Program (VASP), developed at the Institut für Theoretiche Physik of the Technische Universität Wien. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996)
23. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993)
24. G. Kresse and J. J. Furthmüller, ibid. 54, 11169 (1996).
25. X. D. Cui, A. Primak, X. Zarate et al., Science 294, 571 (2001).
26. M. Dorogi, J. Gomez, R. Osifchin, R. P. Andres, and R. Reifenberger, Phys. Rev. B 52, 9071 (1995).
27. R. P. Andres, T. Bein, M. Dorogi, S. Feng, J. I. Henderson, C. P. Kubiak, W. Mahoney, R. G. Osifchin, and R. Reifenberger, Science 272, 1323 (1996).
28. R. P. Andres, S. Datta, M. Dorogi et al., J. Vac. Sci. Technol. A 14(3), 1178 (1996).
29. A. E. Hanna and M. Tinkham, Phys. Rev. B 44, 5919 (1991).
30. C. Joachim and M. Magoga, Chem. Phys. 281, 347 (2002).
31. T. B. Boykin, Phys. Rev. B 54, 7670 (1996)
32. 54, 8107 (1996).
33. J. K. Tomfohr and O. F. Sankey, Phys. Status Solidi B 233, 59 (2002).
34. J. Tersoff, Phys. Rev. Lett. 52, 465 (1984).
35. C. Tejedor, F. Flores, and E. Louis, J. Phys. C 10, 2163 (1977).
36. M. Magoga and C. Joachim, Phys. Rev. B 56, 4722 (1997).
37. M. P. Samanta, W. Tian, S. Datta, J. I. Henderson, and C. P. Kubiak, Phys. Rev. B 53, R7626 (1996).
38. J. F. Smalley, S. W. Feldberg, C. E. D. Chidsey, M. R. Linford, M. D. Newton, and Y. P. Liu, J. Phys. Chem. 99, 13141 (1995).
39. M. A. Rampi and G. M. Whitesides, Chem. Phys. 281, 373 (2002).
40. D. J. Wold and C. D. Frisbie, J. Am. Chem. Soc. 123, 5549 (2001).
41. K. Slowinski, R. V. Chamberlain, C. J. Miller, and M. Majda, J. Am. Chem. Soc. 119, 11910 (1997).
42. L. A. Bumm, J. J. Arnold, T. D. Dunbar, D. L. Allara, and P. S. Weiss, J. Phys. Chem. B 103, 8122 (1999).
43. X. D. Cui, A. Primak, X. Zarate et al., J. Phys. Chem. B 106, 8609 (2002).
44. M. A. Reed, C. Zhou, C. J. Muller, T. P. Burgin, and J. M. Tour, Science 278, 252 (1997).
45. E. G. Emberly and G. Kirczenow, Phys. Rev. B 58, 10911 (1998).
46. L. E. Hall, J. R. Reimers, N. S. Hush, and K. Silverbrook, J. Chem. Phys. 112, 1510 (2000).
47. H. H. Jung, Y. D. Won, S. Shin, and K. Kim, Langmuir 15, 1147 (1999).
48. J. Chen, M. A. Reed, A. M. Rawlett, and J. M. Tour, Science 286, 1550 (1999).
49. J. Chen, W. Wang, M. A. Reed, M. Rawlett, D. W. Price, and J. M. Tour, Appl. Phys. Lett. 77, 1224 (2000).
50. M. Magoga and C. Joachim, Phys. Rev. B 59, 16011 (1999).
51. J. M. Seminario, A. G. Zacarias, and J. M. Tour, J. Am. Chem. Soc. 122, 3015 (2000).
52. Z. J. Donhauser, B. A. Mantooth, K. F. Kelly et al., Science 292, 2303 (2001).
53. J. M. Seminario, P. A. Derosa, and J. L. Bastos, J. Am. Chem. Soc. 124, 10266 (2002).