Theory of current-induced dynamics in molecular-scale devices

Ryan Jorn, Tamar Seideman*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

We develop a theoretical framework for the study of inelastic resonant transport and current-driven dynamics in molecular nanodevices. Our approach combines a Born-Oppenheimer solution of the coordinate-, energy-, and voltage-dependent self-energy with a time-dependent scattering solution of the vibrational dynamics. The formalism is applied to two classic problems in current-triggered dynamics. As a simple example of bound-bound events in the nuclear subspace we study the problem of current-induced oscillations in Au- C60 -Au heterojunctions. As a well-studied example of bound-free events in the nuclear subspace we revisit the problem of scanning-tunneling-microscopy- triggered H-atom desorption from a Si(100) surface. Our numerical results are supported by a simple analytically soluble model.

Original languageEnglish (US)
Article number084703
JournalJournal of Chemical Physics
Volume124
Issue number8
DOIs
StatePublished - 2006

ASJC Scopus subject areas

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

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