Electronic structure of the pentacene-gold interface: A density-functional theory study

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25 Scopus citations


The structural and electronic properties of a pentacene monolayer adsorbed on the Au(1 1 1) surface have been studied with a density-functional theory (DFT) approach. A thermally stable adsorption geometry of the pentacene monolayer on the gold surface is found, from which the adsorption energy per pentacene molecule can be evaluated. Our results illustrate how the electron charge distribution initially present over the clean gold surface is pushed back upon adsorption of the pentacene monolayer; this push-back (pillow effect) leads to a significant work-function decrease for the modified gold surface. The electronic couplings between the highest occupied molecular orbital of pentacene and the Au(1 1 1) surface and between adjacent pentacene molecules within the monolayer, were extracted from the calculated band structures; the pentacene-gold surface electronic coupling is found to be about five times smaller than the electronic coupling between pentacene molecules.

Original languageEnglish (US)
Pages (from-to)1571-1578
Number of pages8
JournalOrganic Electronics
Issue number8
StatePublished - Dec 2009
Externally publishedYes


  • Density-functional theory calculations
  • Electronic coupling
  • Metal-organic semiconductor interfaces
  • Pentacene
  • Self-assembled monolayers

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Materials Chemistry
  • General Chemistry
  • Electrical and Electronic Engineering
  • Biomaterials


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