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Development of ab initio calculation for electron transport and the effects of lead and contact structures in molecular electronics

Publication ,  Journal Article
Ke, SH; Baranger, HU; Yang, W
Published in: Journal of Computational and Theoretical Nanoscience
December 29, 2006

A fully self-consistent method combining density functional theory (DFT) and nonequilibrium Green function approach for calculating electron transport through molecular devices is reviewed. It uses periodic boundary conditions for DFT and treats the leads and molecule of a device system on the same footing. Also reviewed is its application for the molecular conductance of Au-benzenedithiol-Au systems. Two important issues in molecular electronics are discussed: (1) quantum confinement effects in thin electrodes (leads) and (2) effects of local atomic configuration around the contacts. Quantum-confinement- induced waveguide effect causes large oscillations in the transmission function. Single or double apex Au atoms at each contact lead to a significant conductance resonance, which is quite similar to increasing the molecule-lead separation. Copyright © 2006 American Scientific Publishers All rights reserved.

Duke Scholars

Published In

Journal of Computational and Theoretical Nanoscience

DOI

ISSN

1546-1955

Publication Date

December 29, 2006

Volume

3

Issue

5

Start / End Page

819 / 823

Related Subject Headings

  • Nanoscience & Nanotechnology
  • 1007 Nanotechnology
  • 0913 Mechanical Engineering
  • 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Ke, S. H., Baranger, H. U., & Yang, W. (2006). Development of ab initio calculation for electron transport and the effects of lead and contact structures in molecular electronics. Journal of Computational and Theoretical Nanoscience, 3(5), 819–823. https://doi.org/10.1166/jctn.2006.022
Ke, S. H., H. U. Baranger, and W. Yang. “Development of ab initio calculation for electron transport and the effects of lead and contact structures in molecular electronics.” Journal of Computational and Theoretical Nanoscience 3, no. 5 (December 29, 2006): 819–23. https://doi.org/10.1166/jctn.2006.022.
Ke SH, Baranger HU, Yang W. Development of ab initio calculation for electron transport and the effects of lead and contact structures in molecular electronics. Journal of Computational and Theoretical Nanoscience. 2006 Dec 29;3(5):819–23.
Ke, S. H., et al. “Development of ab initio calculation for electron transport and the effects of lead and contact structures in molecular electronics.” Journal of Computational and Theoretical Nanoscience, vol. 3, no. 5, Dec. 2006, pp. 819–23. Scopus, doi:10.1166/jctn.2006.022.
Ke SH, Baranger HU, Yang W. Development of ab initio calculation for electron transport and the effects of lead and contact structures in molecular electronics. Journal of Computational and Theoretical Nanoscience. 2006 Dec 29;3(5):819–823.

Published In

Journal of Computational and Theoretical Nanoscience

DOI

ISSN

1546-1955

Publication Date

December 29, 2006

Volume

3

Issue

5

Start / End Page

819 / 823

Related Subject Headings

  • Nanoscience & Nanotechnology
  • 1007 Nanotechnology
  • 0913 Mechanical Engineering
  • 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics