Current through single conjugated molecules: Calculations versus measurements

Y. Y. Liang, Y. X. Zhou, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

We use density functional theory based nonequilibrium Green's function to calculate the current through the different rodlike molecules at the finite temperatures self-consistently, which was compared to the experimental measurements presented by Reichert [Phys. Rev. Lett. 88, 176804 (2002)] and by Mayor [Angew. Chem. Int. Ed. 42, 5834 (2003)], respectively. Our results agree with the measurements very well, especially for the bias around ±1.0 V. The investigation of the topological effect for the symmetrical molecule reveals the fact that the para position compound provides a considerably larger conductance than the meta one.

Original languageEnglish
Article number024901
JournalJournal of Chemical Physics
Volume129
Issue number2
DOIs
Publication statusPublished - 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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