Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Vibron-polaron in alpha-helices. II. Two-vibron bound states
The two-vibron dynamics associated to amide-I vibrations in a three-dimensional (3D) -helix is described according to a generalized Davydov model. The helix is modeled by three spines of hydrogen-bond...
Next Article
Nonequilibrium electronic transport of 4,4[prime]-bipyridine molecular junction
The electronic transport properties of a 4,4-bipyridine molecule sandwiched between two Au(111) surfaces are studied with a fully self-consistent nonequilibrium Green's-function method combined with t...

Ab initio electron propagator theory of molecular wires. I. Formalism

J. Chem. Phys. 123, 184711 (2005); doi:10.1063/1.2121447

Published 8 November 2005

You are not logged in to this journal. Log in

Yu. Dahnovsky
Department of Physics and Astronomy/3905, University of Wyoming, Laramie, Wyoming 82071

V. G. Zakrzewski
Department of Physics and Astronomy/3905, University of Wyoming, Laramie, Wyoming 82071 and Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701

A. Kletsov
Department of Physics and Astronomy/3905, University of Wyoming, Laramie, Wyoming 82071

J. V. Ortiz
Department of Physics and Astronomy/3905, University of Wyoming, Laramie, Wyoming 82071 and Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Ab initio electron propagator methodology may be applied to the calculation of electrical current through a molecular wire. A new theoretical approach is developed for the calculation of the retarded and advanced Green functions in terms of the electron propagator matrix for the bridge molecule. The calculation of the current requires integration in a complex half plane for a trace that involves terminal and Green's-function matrices. Because the Green's-function matrices have complex poles represented by matrices, a special scheme is developed to express these "matrix poles" in terms of ordinary poles. An expression for the current is derived for a terminal matrix of arbitrary rank. For a single terminal orbital, the analytical expression for the current is given in terms of pole strengths, poles, and terminal matrix elements of the electron propagator. It is shown that Dyson orbitals with high pole strengths and overlaps with terminal orbitals are most responsible for the conduction of electrical current. ©2005 American Institute of Physics
History: Received 9 August 2005; accepted 21 September 2005; published 8 November 2005
Permalink: http://link.aip.org/link/?JCPSA6/123/184711/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (94 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 71.15.-m
    Methods of electronic structure calculations (condensed matter)
  • 85.65.+h
    Molecular electronic devices
  • YEAR: 2005

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (30)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry, 2nd ed. (Wiley Interscience, Hoboken, NJ, 2004).
  2. P. Jorgensen and J. Simons, Second Quantization-Based Methods in Quantum Chemistry (Academic, New York, 1981).
  3. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
  4. J. V. Ortiz, Adv. Quantum Chem. 35, 33 (1999).
  5. M. F. Herman, K. F. Freed, and D. L. Yeager, Adv. Chem. Phys. 48, 1 (1981).
  6. G. Csanak, H. S. Taylor, and R. Yaris, Adv. At. Mol. Phys. 7, 287 (1971).
  7. A. Nitzan and M. Ratner, Science 300, 1384 (2003).
  8. Y. Xue, S. Datta, and M. A. Ratner, Chem. Phys. 281, 151 (2002).
  9. C. C. Wan, J. L. Mozos, J. Wang, and H. Guo, Phys. Rev. B 55, 013393 (1997).
  10. N. D. Lang and Ph. Avouris, Phys. Rev. Lett. 84, 358 (2000).
  11. M. DiVentra, S. T. Pantelides, and N. D. Lang, Phys. Rev. Lett. 84, 979 (2000).
  12. N. D. Lang and Ph. Avouris, Phys. Rev. B 62, 7325 (2000).
  13. S. N. Rashkeev, M. DiVentra, and S. T. Pantelides, Phys. Rev. B 66, 033301 (2002).
  14. J. Tomfohr and O. F. Sankey, J. Chem. Phys. 120, 1542 (2004).
  15. J. Tomfohr and O. F. Sankey, Phys. Status Solidi B 226, 115 (2001).
  16. X. Zhang, L. Fonseca, and A. A. Demkov, Phys. Status Solidi B 233, 59 (2002).
  17. P. Damle, A. W. Gosh, and S. Datta, Chem. Phys. 281, 171 (2002).
  18. S. H. Ke, H. U. Baranger, and W. Yang, Phys. Rev. B 70, 085410 (2004).
  19. J. M. Seminario and P. A. Derosa, J. Am. Chem. Soc. 123, 12418 (2001).
  20. P. A. Derosa and J. M. Seminario, J. Phys. Chem. B 105, 471 (2001).
  21. N. E. Dahlen and R. Van Leeuwen, J. Chem. Phys. 122, 164102 (2005).
  22. V. Mujica, M. A. Ratner, and O. Goscinski, Int. J. Quantum Chem. 90, 14 (2002).
  23. C. González, Y. Simón-Manso, J. Battas, M. Márquez, M. Ratner, and V. Mujica, J. Phys. Chem. B 108, 18414 (2004).
  24. A.B. Migdal, Theory of Finite Fermi-systems and Properties of Atomic Nuclei (Nauka, Moscow, 1983) (in Russian).
  25. A.A. Abrikosov, L.G. Gorkov, and I.E. Dzyaloshinski, Methods of Quantum Field Theory in Statistical Physics (Dover, New York, 1963).
  26. Y. Meir and N. S. Wingreen, Phys. Rev. Lett. 68, 2512 (1992).
  27. A.-P. Jauho, N. S. Wingreen, and Y. Meir, Phys. Rev. B 50, 5528 (1994).
  28. F.F. Gantmakher, The Theory of Matrices (Chelsea, New York, 1959); (Nauka, Moscow, 1988) (in Russian).
  29. H. Haug and A.-P. Jauho, Quantum Kinetics in Transport and Optics of Semiconductors (Springer, New York, 1996).
  30. Indeed, if the real part of the self-energy is not small, the partitioning becomes questionable. If it is really large, one should introduce a so-called extended molecule that includes such a large interaction (Ref. 8). Small interaction of the extended molecule with the rest of the leads is assumed to be small (Refs. 26,27,29).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics