Ab initio electrical conductance of a molecular wire

International Journal of Quantum Chemistry

Volumn 91, Issue 3 SPEC, 2003, Pages 524-532

  Baer, Roi ^a   Neuhauser, Daniel ^b  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Alternating current; Conductance; Direct current; Jellium model; Molecular wire

Indexed keywords

ELECTRIC CONDUCTANCE; ELECTRIC FIELDS; FOURIER TRANSFORMS; HAMILTONIANS; PROBABILITY DENSITY FUNCTION;

CHARGE DISTRIBUTIONS; ELECTRON-ELECTRON CORRELATION; IMAGINARY POTENTIALS; JELLIUM MODEL; LINEAR RESPONSE THEORY; MOLECULAR WIRES; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY;

WIRE;

EID: 0037454938     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10449     Document Type: Article

References (36)

1. Jortner, J.; Ratner, M. Molecular Electronics; Blackwell Science Inc., Oxford, UK, 1997.
2. Aviram, A.; Ratner, M. A. Chem Phys Lett 1974, 29, 277.
3. Reed, M. A.; Zhou, C.; Muller, C. J.; Burgin, T. P.; Tour, J. M. Science 1997, 278, 252.
4. Collier, C. P.; Wong, E. W.; Belohradsky, M.; Raymo, F. M.; Stoddart, J. F.; Kuekes, P. J.; Williams, R. S.; Health, J. R. Science 1999, 285, 391.
5. Chen, J.; Reed, M. A.; Rawlett, A. M.; Tour, J. M. Science 1999, 286, 1550.
6. Metzger, R. M. J Mater Chem 2000, 10, 55.
7. Collier, C. P.; Mattersteig, G.; Wong, E. W.; Luo, Y.; Beverly, K.; Sampaio, J.; Raymo, F. M.; Stoddart, J. F.; Health, J. R. Science 2000, 289, 1172.
8. Rueckes, T.; Kim, K.; Joselevich, E.; Tseng, G. Y.; Cheung, C. L.; Lieber, C. M. Science 2000, 289, 94.
9. Joachim, C.; Gimzewski, J. K.; Aviram, A. Nature 2000, 408, 541.
10. Tour, J. M.; Kozaki, M.; Seminario, J. M. J Am Chem Soc 1998, 120, 8486.
11. Landauer, R. Philos Mag 1970, 21, 863.
12. Nitzan, A. Ann Rev Phys Chem 2001, 52, 681.
13. Datta, S. Electronic Transport in Mesoscopic Systems; Cambridge University Press: Cambridge, 1995.
14. Imry, Y.; Landauer, R. Reviews of Mod Phys 1999, 71, S306.
15. Datta, S.; Tian, W. D.; Hong, S. H.; Reifenberger, R.; Henderson, J. I.; Kubiak, C. P. Phys Rev Lett 1997, 79, 2530.
16. Magoga, M.; Joachim, C. Phys Rev B 1997, 56, 4722.
17. Magoga, M.; Joachim, C. Phys Rev B 1999, 59, 16011.
18. Yaliraki, S.; Kemp, M.; Ratner, M. A. J Am Chem Soc 1999, 121, 3428.
19. Biscarini, F.; Bustamante, C.; Kenkre, V. M. Phys Rev B 1995, 51, 11089.
20. Emberly, E. G.; Kirczenow, G. Phys Rev B 1999, 60, 6028.
21. Hall, L. E.; Reimers, J. R.; Hush, N. S.; Silverbrook, K. J Chem Phys 2000, 112.
22. Mujica, V.; Roitberg, A. E.; Ratner, M. J Chem Phys 2000, 112, 6834.
23. Faglioni, F.; Claypool, C. L.; Lewis, N. S.; Goddard, W. A. III. J Chem Phys 1997, 101, 5996.
24. Larsson, S.; Klimkans, A. J Molec Struct Theochem 1999, 464, 59.
25. Yaliraki, S. N.; Roitberg, A. E.; Gonzalez, C.; Mujica, V.; Ratner, M. A. J Chem Phys 1999, 111, 6997.
26. Lang, N. D.; Avouris, P. Phys Rev Lett 1998, 81, 3515.
27. Lang, N. D.; Avouris, P. Phys Rev Lett 2000, 84, 358.
28. Di Ventra, M.; Pantelides, S. T.; Lang, N. D. Phys Rev Lett 2000, 84, 979.
29. Pretre, A.; Thomas, H.; Buttiker, M. Phys Rev B 1996, 54, 8130.
30. Runge, E.; Gross, E. K. U. Phys Rev Lett 1984, 52, 997.
31. Nakano, A.; Vashishta, P.; Kalia, R. Phys Rev B 1991, 43, 9066.
32. Baer, R.; Gould, R. J Chem Phys 2001, 114, 3385.
33. Buttiker, M.; Imry, Y.; Landauer, R.; Pinhas, S. Phys Rev B 1985, 31, 6207.
34. Kamenev, A.; Kohn, W. Phys Rev B 2001, 6315, 5304.
35. Baer, R. Phys Rev A 2000, 62, 3810.
36. Golub, G. H.; van Loan, C. F. Matrix Computations, 3rd edition; The John Hopkins University Press: Baltimore, 1996.