An efficient molecular orbital approach for self-consistent calculations of molecular junctions

Journal of Chemical Physics

Volumn 125, Issue 19, 2006, Pages

  Nakamura, Hisao ^a   Yamashita, Koichi ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TRANSITIONS; GREEN'S FUNCTION; MATHEMATICAL MODELS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

MOLECULAR JUNCTION; MOLECULAR ORBITAL; MOLECULE-SURFACE COUPLINGS;

MOLECULAR PHYSICS;

EID: 33845298293     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2388264     Document Type: Article

References (66)

1. An Introduction to Molecular Electronics, edited by, M. C. Petty, and, M. Bryce, (Oxford University Press, New York, 1995).
2. Molecular Electronics: Science and Technology, edited by, A. Aviram, and, M. Ratner, (New York Academy of Sciences, New York, 1998).
3. A. Nitzan, Annu. Rev. Phys. Chem. 52, 681 (2002).
4. M. A. Reed, C. Zhou, C. J. Muller, T. P. Burgin, and J. M. Tour, Science 278, 252 (1997).
5. C. Joachim, J. K. Gimzewski, and A. Aviram, Nature (London) 408, 541 (2000).
6. J. Reichert, R. Ochs, D. Beckmann, H. B. Weber, M. Mayor, and H. v. Löhneysen, Phys. Rev. Lett. 88, 176804 (2002).
7. J. Chen, M. A. Reed, A. M. Rawlett, and J. M. Tour, Science 286, 1550 (1999).
8. N. Agrat, C. Untiedt, G. Rubio-Bollinger, and S. Vieira, Phys. Rev. Lett. 88, 216803 (2002).
9. A. N. Pasupathy, J. Park, C. Chang, A. V. Soldatov, S. Lebedkin, R. C. Bialczak, J. E. Grose, L. A. K. Donev, J. P. Sethna, D. C. Ralph, and P. L. McEuen, Nano Lett. 5, 203 (2005).
10. W. Ho, J. Chem. Phys. 117, 11033 (2002).
11. B. C. Stipe, M. A. Rezaei, and W. Ho, Science 280, 1732 (1998).
12. B. C. Stipe, M. A. Rezaei, and W. Ho, Phys. Rev. Lett. 82, 1724 (1999).
13. T. Komeda, Y. Kim, M. Kawai, B. N. J. Persson, and H. Ueba, Science 295, 2055 (2002).
14. T. Komeda, Y. Kim, and M. Kawai, Surf. Sci. 502-503, 12 (2002).
15. J. I. Pascual, Z. Song, H. Conrad, and H.-P. Rust, Nature (London) 423, 525 (2003).
16. J. R. Hahn and W. Ho, J. Chem. Phys. 123, 214702 (2005).
17. R. Landauer, Philos. Mag. 21, 863 (1970).
18. R. A. Marcus and N. Sutin, Biochim. Biophys. Acta 811, 265 (1985).
19. X.-Y. Zhu, Surf. Sci. Rep. 56, 1 (2004).
20. W. Kohn and L. J. Sham, Phys. Rev. 140, 1133 (1965).
21. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
22. N. D. Lang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.52.5335 52, 5335 (1995); N. D. Lang and Ph. Avouris, Phys. Rev. B 0163-1829 10.1103/PhysRevB.62. 7325 62, 7325 (2000); N. D. Lang and Ph. Avouris, Phys. Rev. B 64, 125323 (2001).
23. N. D. Lang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.52.5335 52, 5335 (1995); N. D. Lang and Ph. Avouris, Phys. Rev. B 0163-1829 10.1103/PhysRevB.62. 7325 62, 7325 (2000); N. D. Lang and Ph. Avouris, Phys. Rev. B 64, 125323 (2001).
24. N. D. Lang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.52.5335 52, 5335 (1995); N. D. Lang and Ph. Avouris, Phys. Rev. B 0163-1829 10.1103/PhysRevB.62. 7325 62, 7325 (2000); N. D. Lang and Ph. Avouris, Phys. Rev. B 64, 125323 (2001).
25. M. Di Ventra, S. T. Pantelides, and N. D. Lang, Phys. Rev. Lett. 84, 979 (2000).
26. K. Hirose and M. Tsukada, Phys. Rev. B 51, 5278 (1995).
27. C. Caroli, R. Combescot, P. Nozieres, and D. Saint-James, J. Phys. C 0022-3719 10.1088/0022-3719/4/8/018 4, 916 (1971); C. Caroli, R. Combescot, D. Lederer, P. Nozieres, and D. Saint-James, J. Phys. C 4, 2598 (1971).
28. C. Caroli, R. Combescot, P. Nozieres, and D. Saint-James, J. Phys. C 0022-3719 10.1088/0022-3719/4/8/018 4, 916 (1971); C. Caroli, R. Combescot, D. Lederer, P. Nozieres, and D. Saint-James, J. Phys. C 4, 2598 (1971).
29. A.-P. Jauho, N. S. Wingreen, and Y. Meir, Phys. Rev. B 50, 5528 (1994).
30. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, Cambridge, 1995).
31. R. Lake and S. Datta, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45.6670 45, 6670 (1992); R. Lake and S. Datta, Phys. Rev. B 46, 4757 (1992).
32. R. Lake and S. Datta, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45.6670 45, 6670 (1992); R. Lake and S. Datta, Phys. Rev. B 46, 4757 (1992).
33. M. Galperin, M. A. Ratner, and A. Nitzan, J. Chem. Phys. 121, 11965 (2004).
34. J. K. Viljas, J. C. Cuevas, F. Pauly, and M. Häfner, Phys. Rev. B 72, 245415 (2005).
35. Y. Xue, S. Datta, and M. A. Ratner, Chem. Phys. 281, 151 (2002).
36. Y. Xue, S. Datta, and M. A. Ratner, J. Chem. Phys. 115, 4292 (2001).
37. Y. Xue and M. A. Ratner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.68. 115406 68, 115406 (2003); Y. Xue and M. A. Ratner, Phys. Rev. B 68, 115407 (2003).
38. Y. Xue and M. A. Ratner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.68. 115406 68, 115406 (2003); Y. Xue and M. A. Ratner, Phys. Rev. B 68, 115407 (2003).
39. T. Shimazaki, H. Maruyama, Y. Asai, and K. Yamashita, J. Chem. Phys. 0021-9606 10.1063/1.2074127 123, 164111 (2005); T. Shimazaki, Y. Xue, M. A. Ratner, and K. Yamashita, J. Chem. Phys. 124, 114708 (2006).
40. T. Shimazaki, H. Maruyama, Y. Asai, and K. Yamashita, J. Chem. Phys. 0021-9606 10.1063/1.2074127 123, 164111 (2005); T. Shimazaki, Y. Xue, M. A. Ratner, and K. Yamashita, J. Chem. Phys. 124, 114708 (2006).
41. A. R. Rocha, V. Garcia-Suarez, S. W. Bailey, C. J. Lambert, J. Ferrer, and S. Sanvito, Phys. Rev. B 73, 085414 (2006).
42. A. R. Rocha, V. Garcia-Suarez, S. W. Bailey, C. J. Lambert, S. Sanvito, and J. Ferrer, Nat. Mater. 4, 335 (2005).
43. J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63, 245407 (2001).
44. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002).
45. J.-L. Mozos, P. Ordejon, M. Brandbyge, J. Taylor, and K. Stokbro, Nanotechnology 13, 346 (2002).
46. K. Stokbro, J. Taylor, M. Brandbyge, J.-L. Mozos, and P. Ordejón, Comput. Mater. Sci. 27, 151 (2003).
47. S.-H. Ke, H. U. Baranger, and W. Yang, Phys. Rev. B 70, 085410 (2004).
48. S.-H. Ke, H. U. Baranger, and W. Yang, J. Chem. Phys. 123, 114701 (2005).
49. L. P. Kadanoff and G. Baym, Quantum Statistical Mechanics (Benjamin, New York, 1962).
50. M. Büttiker, Y. Imry, R. Landauer, and S. Pinhas, Phys. Rev. B 31, 6207 (1985).
51. Th. Martin and R. Landauer, Phys. Rev. B 45, 1742 (1992).
52. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in FORTRAN (Cambridge University Press, 1992).
53. M. Galperin and A. Nitzan, Ann. N.Y. Acad. Sci. 1006, 48 (2003).
54. B. O. Roos, P. R. Taylor, and P. Siegbahn, Chem. Phys. 48, 157 (1980).
55. K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert, Chem. Phys. 71, 41 (1982).
56. P. S. Damle, A. W. Ghosh, and S. Datta, Phys. Rev. B 64, 201403 (2001).
57. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
58. J. Junquera, Ó. Paz, D. Sánchez-Portal, and E. Artacho, Phys. Rev. B 64, 235111 (2001).
59. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
60. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
61. J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002).
62. S. Sanvito and C. J. Lambert, Phys. Rev. B 59, 11936 (1999).
63. P. S. Krstić, X.-G. Zhang, and W. H. Butler, Phys. Rev. B 66, 205319 (2002).
64. H. Nakamura and K. Yamashita, J. Chem. Phys. 0021-9606 10.1063/1.1902946 122, 194706 (2005); H. Nakamura and K. Yamashita, J. Chem. Phys. 125, 084708 (2006).
65. H. Nakamura and K. Yamashita, J. Chem. Phys. 0021-9606 10.1063/1.1902946 122, 194706 (2005); H. Nakamura and K. Yamashita, J. Chem. Phys. 125, 084708 (2006).
66. B. Larade, J. Taylor, Q. R. Zheng, H. Mehrez, P. Pomorski, and H. Guo, Phys. Rev. B 64, 195402 (2001).