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Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations.

Publication ,  Journal Article
Ke, S-H; Baranger, HU; Yang, W
Published in: The Journal of chemical physics
October 2007

We investigate electron transport through single conjugated molecules--including benzenedithiol, oligophenylene ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different contact structures--by using a single-particle Green function method combined with density functional theory calculation. We focus on the effect of the basis set in the ab initio calculation. It is shown that the position of the Fermi energy in the transport gap is sensitive to the molecule-lead charge transfer which is affected by the size of basis set. This can dramatically change, by orders of magnitude, the conductance for long molecules, though the effect is only minor for short ones. A resonance around the Fermi energy tends to pin the position of the Fermi energy and suppress this effect. The result is discussed in comparison with experimental data.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

October 2007

Volume

127

Issue

14

Start / End Page

144107

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. (2007). Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations. The Journal of Chemical Physics, 127(14), 144107. https://doi.org/10.1063/1.2770718
Ke, San-Huang, Harold U. Baranger, and Weitao Yang. “Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations.The Journal of Chemical Physics 127, no. 14 (October 2007): 144107. https://doi.org/10.1063/1.2770718.
Ke S-H, Baranger HU, Yang W. Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations. The Journal of chemical physics. 2007 Oct;127(14):144107.
Ke, San-Huang, et al. “Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations.The Journal of Chemical Physics, vol. 127, no. 14, Oct. 2007, p. 144107. Epmc, doi:10.1063/1.2770718.
Ke S-H, Baranger HU, Yang W. Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations. The Journal of chemical physics. 2007 Oct;127(14):144107.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

October 2007

Volume

127

Issue

14

Start / End Page

144107

Related Subject Headings

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