A time-dependent approach to electronic transmission in model molecular junctions

N. Renaud, M. A. Ratner, C. Joachim

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

We present a simple method to compute the transmission coefficient of a quantum system embedded between two conducting electrodes. Starting from the solution of the time-dependent Schrodinger equation, we demonstrate the relationship between the temporal evolution of the state vector,ψ(t), initially localized on oneelectrode and the electronic transmission coefficient, T(E). We particularly emphasize the role of the oscillation frequency and the decay rate of ψ(t)in the line shape of T(E). This method is applied to the well-known problems ofthe single impurity, two-site systems and the benzene ring, where it agrees with well-accepted time-independent methods and gives new physical insight to the resonance and interference patterns widely observed in molecular junctions.

Original languageEnglish
Pages (from-to)5582-5592
Number of pages11
JournalJournal of Physical Chemistry B
Volume115
Issue number18
DOIs
Publication statusPublished - May 12 2011

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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