Effective field theory of interacting π electrons

J. D. Barr, Charles A Stafford, J. P. Bergfield

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Abstract

We develop a π-electron effective field theory (π-EFT) wherein the two-body Hamiltonian for a π-electron system is expressed in terms of three effective parameters: the π-orbital quadrupole moment, the on-site repulsion, and a dielectric constant. As a first application of this π-EFT, we develop a model of screening in molecular junctions based on image multipole moments, and use this to investigate the reduction of the HOMO-LUMO gap of benzene. Beyond this, we also use π-EFT to calculate the differential conductance spectrum of the prototypical benzenedithiol-Au single-molecule junction and the π-electron contribution to the van der Waals interaction between benzene and a metallic electrode.

Original languageEnglish (US)
Article number115403
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume86
Issue number11
DOIs
Publication statusPublished - Sep 4 2012

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ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

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