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Contact atomic structure and electron transport through molecules.

Publication ,  Journal Article
Ke, S-H; Baranger, HU; Yang, W
Published in: The Journal of chemical physics
February 2005

Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the variable situations that may arise in break junction experiments; our approach is a combined density functional theory and Green function technique. We focus on effects caused by (1) the presence of an additional Au atom at the contact and (2) possible changes in the molecule-lead separation. The effects of contact atomic relaxation and two different lead orientations are fully considered. We find that the presence of an additional Au atom at each of the two contacts will increase the equilibrium conductance by up to two orders of magnitude regardless of either the lead orientation or different group-VI anchoring atoms. This is due to a resonance peak near the Fermi energy from the lowest energy unoccupied molecular orbital. In the nonequilibrium properties, the resonance peak manifests itself in a negative differential conductance. We find that the dependence of the equilibrium conductance on the molecule-lead separation can be quite subtle: either very weak or very strong depending on the separation regime.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

February 2005

Volume

122

Issue

7

Start / End Page

074704

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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MLA
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Ke, S.-H., Baranger, H. U., & Yang, W. (2005). Contact atomic structure and electron transport through molecules. The Journal of Chemical Physics, 122(7), 074704. https://doi.org/10.1063/1.1851496
Ke, San-Huang, Harold U. Baranger, and Weitao Yang. “Contact atomic structure and electron transport through molecules.The Journal of Chemical Physics 122, no. 7 (February 2005): 074704. https://doi.org/10.1063/1.1851496.
Ke S-H, Baranger HU, Yang W. Contact atomic structure and electron transport through molecules. The Journal of chemical physics. 2005 Feb;122(7):074704.
Ke, San-Huang, et al. “Contact atomic structure and electron transport through molecules.The Journal of Chemical Physics, vol. 122, no. 7, Feb. 2005, p. 074704. Epmc, doi:10.1063/1.1851496.
Ke S-H, Baranger HU, Yang W. Contact atomic structure and electron transport through molecules. The Journal of chemical physics. 2005 Feb;122(7):074704.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

February 2005

Volume

122

Issue

7

Start / End Page

074704

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences