Length dependence of conductance in aromatic single-molecule junctions

Su Ying Quek, Hyoung Joon Choi, Steven G. Louie, J. B. Neaton

Research output: Contribution to journalArticlepeer-review

147 Citations (Scopus)


Using a scattering-state approach Incorporating self-energy corrections to the junction level alignment, the conductance G of oligophenyldiamine-Au junctions Is calculated and elucidated. In agreement with experiment, we find G decays exponentially with the number of phenyls with decay constant β = 1.7. A straightforward, parameter-free self-energy correction, including electronic exchange and correlations beyond density functional theory (DFT), is found to be essential for understanding the measured values of both G and β. Importantly, our results confirm quantitatively the picture of off-resonant tunneling In these systems and show that exchange and correlation effects absent from standard DFT calculations contribute significantly to β.

Original languageEnglish
Pages (from-to)3949-3953
Number of pages5
JournalNano letters
Issue number11
Publication statusPublished - 2009 Dec 11

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering


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