First-principles study of length dependence of conductance in alkanedithiols

Y. X. Zhou, F. Jiang, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe

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27 Citations (Scopus)


Electronic transport properties of alkanedithiols are calculated by a first-principles method based on density functional theory and nonequilibrium Green's function formalism. At small bias, the I-V characteristics are linear and the resistances conform to the Magoga's exponential law. The calculated length-dependent decay constant γ which reflects the effect of internal molecular structure is in accordance with most experiments quantitatively. Also, the calculated effective contact resistance R0 is in good agreement with the results of repeatedly measuring molecule-electrode junctions [B. Xu and N. Tao, Science 301, 1221 (2003)].

Original languageEnglish
Article number044704
JournalJournal of Chemical Physics
Issue number4
Publication statusPublished - 2008

ASJC Scopus subject areas

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


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