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Organometallic molecular rectification.

Publication ,  Journal Article
Liu, R; Ke, S-H; Yang, W; Baranger, HU
Published in: The Journal of chemical physics
January 2006

We study the rectification of current through a single molecule with an intrinsic spatial asymmetry. The molecule contains a cobaltocene moiety in order to take advantage of its relatively localized and high-energy d states. A rectifier with large voltage range, high current, and low threshold can be realized. The evolution of molecular orbitals under both forward and reverse biases is captured in a self-consistent nonequilibrium Green function plus density functional theory description. Our calculations demonstrate the plausibility of making excellent molecular diodes by using metallocenes, pointing to a fruitful class of molecules.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

January 2006

Volume

124

Issue

2

Start / End Page

024718

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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ICMJE
MLA
NLM
Liu, R., Ke, S.-H., Yang, W., & Baranger, H. U. (2006). Organometallic molecular rectification. The Journal of Chemical Physics, 124(2), 024718. https://doi.org/10.1063/1.2141955
Liu, Rui, San-Huang Ke, Weitao Yang, and Harold U. Baranger. “Organometallic molecular rectification.The Journal of Chemical Physics 124, no. 2 (January 2006): 024718. https://doi.org/10.1063/1.2141955.
Liu R, Ke S-H, Yang W, Baranger HU. Organometallic molecular rectification. The Journal of chemical physics. 2006 Jan;124(2):024718.
Liu, Rui, et al. “Organometallic molecular rectification.The Journal of Chemical Physics, vol. 124, no. 2, Jan. 2006, p. 024718. Epmc, doi:10.1063/1.2141955.
Liu R, Ke S-H, Yang W, Baranger HU. Organometallic molecular rectification. The Journal of chemical physics. 2006 Jan;124(2):024718.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

January 2006

Volume

124

Issue

2

Start / End Page

024718

Related Subject Headings

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