Molecular binding at gold transport interfaces. III. Field dependence of electronic properties

Harold Basch, Mark A. Ratner

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

The behavior of the electronic structure in a metal/molecular/metal junction as a function of the applied electric field was analyzed. It was shown that the external electric fields generally induce polarization localization on the two cluster ends. It was found that the HOMO/LUMO gap usually decreases and, for large enough fields, energy levels can cross, which presages a change of electronic state. The changes in the geometry both of the molecule and the molecule/cluster interface upon application of the electric field were shown by the calculations.

Original languageEnglish
Pages (from-to)5761-5770
Number of pages10
JournalJournal of Chemical Physics
Volume120
Issue number12
DOIs
Publication statusPublished - Mar 22 2004

ASJC Scopus subject areas

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

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