Modeling the electrostatic potential spatial profile of molecular junctions: The influence of defects and weak links

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The spatial profile of the electrostatic potential across a molecular junction is one of the single most influential factors in determining the form of intensity-voltage characteristics. We have modeled the influence of bridge electronic defects (site substitutions) and weak links (local weak bonds) on the potential profile. The potential is determined self-consistently by solving Poisson and Schrödinger equations simultaneously. We have considered the simplest model of a one-dimensional molecular wire. This system already exhibits some of the most relevant features observed in I-V curves of real chemically modified junctions, where strong asymmetries and rectification effects have been reported.

Original languageEnglish
Pages (from-to)163-176
Number of pages14
JournalAnnals of the New York Academy of Sciences
Publication statusPublished - Jan 1 2002



  • Defects
  • Electrostatic potential
  • Molecular junctions
  • Weak links

ASJC Scopus subject areas

  • Neuroscience(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • History and Philosophy of Science

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