Current-voltage curves for molecular junctions: Pyrene vs diphenylacetylene

Charles W. Bauschlicher*, Alessandra Ricca, Yongqiang Xue, Mark A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


The I-V curves are computed for 2,7-dithiolpyrene and 4,4 -dithiol-diphenylacetylene between two Au(111) surfaces. For a given bias, up to about 2.5 eV, the current for 2,7-dithiolpyrene is about half that for 4,4-dithiol-diphenylacetylene. However, the fused benzene rings in 2,7-dithiolpyrene eliminate the loss of current associated with rotation about the central C2 that can occur for 4,4 -dithiol-diphenylacetylene.

Original languageEnglish (US)
Pages (from-to)246-249
Number of pages4
JournalChemical Physics Letters
Issue number1-3
StatePublished - May 21 2004

ASJC Scopus subject areas

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


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