Ab initio electron propagator calculations in molecular transport junctions: Predictions of negative differential resistance

Journal of Chemical Physics

Volumn 127, Issue 14, 2007, Pages

  Kletsov, Aleksey ^a   Dahnovsky, Yuri ^a  

^a UNIVERSITY OF WYOMING   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; COMPUTATION THEORY; CURRENT VOLTAGE CHARACTERISTICS; FERMI LEVEL; IONIZATION POTENTIAL; MOLECULAR DYNAMICS; PARAMETER ESTIMATION; SOFTWARE PACKAGES;

ATOMIC WAVEFUNCTIONS; ELECTRON PROPAGATOR METHODS; MOLECULAR TRANSPORT JUNCTIONS; NEGATIVE DIFFERENTIAL RESISTANCES;

HIGH ENERGY PHYSICS;

EID: 35248876283     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2786099     Document Type: Article

References (68)

1. A. Nitzan and M. Ratner, Science 300, 1384 (2003).
2. M. A. Reed, C. Zhou, C. J. Muller, T. P. Burgin, and J. M. Tour, Science 278, 252 (1997).
3. X. Xiao, B. Xu, and N. J. Tao, Nano Lett. 4, 267 (2004).
4. X. D. Cui, A. Promak, X. Zarate, J. Tomfohr, O. F. Sankey, A. L. Moore, T. A. Moore, D. Gust, G. Harris, and S. Lindsay, Science 294, 571 (2001).
5. G. V. Nazin, X. H. Qiu, and W. Ho, Science 302, 77 (2003).
6. R. W. Wagner, S. Lindsay, and J. Seth, J. Am. Chem. Soc. 118, 3996 (1996).
7. Yu. Dahnovsky, V. G. Zakrzewski, A. Kletsov, and J. V. Ortiz, J. Chem. Phys. 123, 184711 (2005).
8. Yu. Dahnovsky and J. V. Ortiz, J. Chem. Phys. 124, 144114 (2006).
9. O. Dolgounitcheva, V. G. Zakrzewski, A. Kletsov, M. R. Sterling, Yu. Dahnovsky, and J. V. Ortiz, Int. J. Quantum Chem. 106, 3387 (2006).
10. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Wiley, New York, 2000).
11. P. Jörgensen and J. Simons, Second Quantization-Based Methods in Quantum Chemistry (Academic, New York, 1981).
12. Y. Öhrn and G. Born, Adv. Quantum Chem. 13, 1 (1981).
13. J. V. Ortiz, Adv. Quantum Chem. 35, 33 (1999).
14. G. Csanak, H. S. Taylor, and R. Yaris, Adv. At. Mol. Phys. 7, 287 (1971).
15. M. F. Herman, K. F. Freed, and D. L. Yeager, Adv. Chem. Phys. 48, 1 (1981).
16. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
17. J. Schrimer, L. S. Cederbaum, and O. Walter, Phys. Rev. A 28, 3805 (1983).
18. J. V. Ortiz, J. Chem. Phys. 89, 6348 (1988).
19. V. G. Zakrzewski and W. von Niessen, J. Comput. Chem. 14, 13 (1993).
20. J. V. Ortiz, J. Chem. Phys. 104, 7599 (1996).
21. L. S. Cederbaum and W. Domke, Adv. Chem. Phys. 36, 1 (1981).
22. D. J. Row, Rev. Mod. Phys. 40, 153 (1968).
23. T. Shibuya and V. McKoy, Phys. Rev. A 2, 2208 (1970).
24. J. Simons and W. D. Smith, J. Chem. Phys. 58, 4899 (1973).
25. G. D. Purvis and Y. Öhrn, Chem. Phys. Lett. 33, 396 (1975).
26. P. Jörgensen and J. Simons, J. Chem. Phys. 63, 5320 (1978).
27. J. Schrimer, W. Domke, L. S. Cederbaum, and W. von Nissen, J. Phys. B 11, 1901 (1978).
28. X. Li, A. E. Kuznetsov, H.-F. Zhang, A. I. Boldyrev, and L.-S. Wang, Science 291, 859 (2001).
29. A. N. Alexandrova, A. I. Boldyrev, H.-J. Zhai, L. S. Wang, Coord. Chem. Rev. 250, 2811 (2006).
30. A. I. Boldyrev, L. S. Wang, Chem. Rev. (Washington, D.C.) 105, 3716 (2005).
31. A. E. Kuznetsov, K. A. Birch, A. I. Boldyrev, X. Li, H.-J. Zhai, L. S. Wang, Science 300, 622 (2003).
32. A. Guevara-Garca, A. Martnez, and J. V. Ortiz, J. Chem. Phys. 124, 214304 (2006).
33. J. V. Ortiz, Int. J. Quantum Chem. 100, 59 (2004).
34. O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, J. Am. Chem. Soc. 127, 8240 (2005).
35. A. A. Abrikosov, L. G. Gor'kov, and I. E. Dzyaloshinski, Methods of Quantum Field Theory in Statistical Physics (Dover, New York, 1963).
36. L. P. Kadanov and G. Baym, Quantum Statistical Mechanics (W.A. Benjamin, Inc., New York, 1962).
37. G. D. Mahan, Many-Particle Physics (Kluwer, New York, 2000).
38. A. L. Fetter and J. D. Walecka, Quantum Theory of Many-Particle Systems (Dover, New York, 2003).
39. A. B. Migdal, Theory of Finite Fermi-Systems and Properties of Atomic Nuclei (Nauka, Moscow, 1983), in Russian.
40. S. N. Yaliraki, M. Kemp, and M. Ratner, J. Am. Chem. Soc. 121, 3428 (1999).
41. E. G. Emberly and G. Kirczenow, Phys. Rev. B 64, 235412 (2001).
42. C. Joachim, J. K. Gimzewski, and A. Aviram, Nature (London) 408, 541 (2000).
43. M. Kemp, A. Roitberg, V. Mujica, T. Wanta, and M. A. Ratner, J. Phys. Chem. 100, 8349 (1996).
44. M. P. Samanta, W. Tian, S. Datta, J. I. Henderson, and C. P. Kubiak, Phys. Rev. B 53, R626 (1996).
45. A. Tikhonov, R. D. Coalson, and Yu. Dahnovsky, J. Chem. Phys. 116, 10909 (2002).
46. A. Tikhonov, R. D. Coalson, and Yu. Dahnovsky, J. Chem. Phys. 16, 567 (2002).
47. M. DiVentra, S. T. Pantelides, and N. D. Lang, Phys. Rev. Lett. 84, 979 (2000).
48. N. D. Lang and Ph. Avouris, Phys. Rev. B 62, 5325 (2000).
49. S. N. Rashkeev, M. DiVentra, and S. T. Pantelides, Phys. Rev. B 66, 033301 (2002).
50. C. C. Wan, J. L. Mozos, J. Wang, and H. Guo, Phys. Rev. B 55, 13393 (1997).
51. X. Tomfohr and O. F. Sankey, J. Chem. Phys. 120, 1542 (2004).
52. J. Tomfohr and O. F. Sankey, Phys. Status Solidi B 226, 115 (2001).
53. X. Zhang, L. Fonseca, and A. A. Demkov, Phys. Status Solidi B 233, 59 (2002).
54. J. M. Seminario and P. A. Derosa, J. Am. Chem. Soc. 123, 12418 (2001).
55. P. A. Derosa and J. M. Seminario, J. Phys. Chem. B 105, 471 (2001).
56. D. S. Kosov, J. Chem. Phys. 120, 7165 (2004).
57. D. S. Kosov, J. Chem. Phys. 119, 1 (2003).
58. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E Knox, H. P. Hratchian, J. B Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J Austin, R. Cammi, C. Pomelli, J. W Ochterski, P. Y Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B Foresman, J. V Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W Wong, C. Gonzalez, and J. A Pople, GAUSSIAN03, Revision B.03, Gaussian, Inc., Pittsburgh PA, 2003.
59. Y. Meir and N. S. Wingreen's, Phys. Rev. Lett. 68, 2512 (1992).
60. A.-P. Jauho, N. S. Wingreen's, and Y. Meir, Phys. Rev. B 50, 5528 (1994).
61. H. Haug and A.-P. Jauho, Quantum Kinetics in Transport and Optics of Semiconductors (Springer, New York, 1996).
62. Yu. Dahnovsky, A. Kletsov, and J. V. Otiz, Phys. Rev. B (submitted).
63. A. Kletsov, Yu. Dahnovsky, and J. V. Ortiz, J. Chem. Phys. 126, 134105 (2007).
64. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
65. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
66. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
67. V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem. 53, 583 (1995).
68. P. Fuentealba, H. Preuss, H. Stoll, and L. V. Szentpaly, Chem. Phys. Lett. 89, 418 (1989).