First-principles modeling of electronic transport in π -stacked molecular junctions

Journal of Applied Physics

Volumn 98, Issue 3, 2005, Pages

  Liu, X Y ^a,c   Raynolds, J E ^b   Wells, C ^b   Welch, J ^b   Cale, T S ^a  

^a RENSSELAER POLYTECHNIC INSTITUTE   (United States)

^b STATE UNIVERSITY OF NEW YORK   (United States)

^c NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; MOLECULAR INTERCONNECTS; MOLECULAR SYSTEMS; MOLECULAR WIRES;

BENZENE; CURRENT VOLTAGE CHARACTERISTICS; ELECTRON TRANSITIONS; PROBABILITY DENSITY FUNCTION; TRANSPORT PROPERTIES;

SEMICONDUCTOR JUNCTIONS;

EID: 23944452890     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1993774     Document Type: Article

References (15)

1. A. Nitzan and M. A. Ratner, Science 300, 1384 (2003).
2. C. R. Kagan and M. A. Ratner, MRS Bull. 29, 376 (2004).
3. S. Datta, W. Tian, S. Hong, R. Reifenberger, J. I. Henderson, and C. P. Kubiak, Phys. Rev. Lett. 79, 2530 (1997).
4. Y. Xue and M. A. Ratner, Phys. Rev. B 68, 115406 (2003).
5. S. T. Pantelides, M. Di Ventra, N. D. Lang, and S. N. Rashkeev, IEEE Trans. Nanotechnol. 1, 86 (2002).
6. J. Tomfohr and O. F. Sankey, J. Chem. Phys. 120, 1542 (2004).
7. A. W. Ghosh, P. S. Damle, S. Datta, and A. Nitzan, MRS Bull. 29, 391 (2004).
8. A. E. Kaloyeros, E. T. Elsenbraun, J. Welch, and R. E. Geer, Semicond. Int. 26, 56 (2003).
9. A. Rochefort, R. Martel, and P. Avouris, Nano Lett. 2, 877 (2002).
10. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002).
11. J. P. Perdew and A. Zunger, Phys. Rev. B 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981); D. M. Ceperley and B. J. Adler, Phys. Rev. Lett. 45, 566 (1980).
12. J. P. Perdew and A. Zunger, Phys. Rev. B 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981); D. M. Ceperley and B. J. Adler, Phys. Rev. Lett. 45, 566 (1980).
13. A. Khein, D. J. Singh, and C. J. Umrigar, Phys. Rev. B 51, 4105 (1995).
14. http:www.abinit.org
15. G. Kresse and J. Furthmüller, Phys. Rev. B 55, 11169 (1996).