Symmetry, delocalization, and molecular conductance

P. Delaney, M. Nolan, J. C. Greer

Research output: Journal PublicationArticlepeer-review

22 Citations (Scopus)

Abstract

Molecules bonded between two metal contacts form the simplest possible molecular devices. Coupled by the molecule, the left and right contact-based states form symmetric and antisymmetric pairs near the Fermi level. We relate the size of the resulting energy splitting ΔE to the symmetry and degree of delocalization of the coupling molecular orbital. Qualitative trends in molecular conductances are then estimated from the variations in ΔE. We examine benzenedithiol and other molecules of interest in transport.

Original languageEnglish
Article number044710
JournalJournal of Chemical Physics
Volume122
Issue number4
DOIs
Publication statusPublished - 2005
Externally publishedYes

ASJC Scopus subject areas

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

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