Theoretical study of the interaction between sodium and oligomers of poly(p-phenylenevinylene) and poly(p-phenylene)

M. Lögdlund*, P. Dannetun, C. Fredriksson, W. R. Salaneck, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


The semi-empirical Austin Model 1 and the non-empirical pseudo-potential valence effective Hamiltonian (VEH) methods as well as the local spin density (LSD) approximation technique have been applied to the investigation of the doping-induced electronic and geometrical changes in some conjugated molecules related to poly(p-phenylene) and poly(p-phenylenevinylene) (PPV): biphenyl, stilbene and a phenyl-capped dimer of PPV. The theoretical results are compared with experimental valence band spectra, as recorded by ultraviolet photoelectron spectroscopy (UPS). The experimental UPS studies show that two ingap states are detected upon doping with alkali metals. The energy splitting between the two in-gap states increases as the molecule size decreases. The results of the LSD calculations agree very well with the experimental results, while the VEH method overestimates the energy splitting for the small molecules. The LSD modelling also indicates a destabilization of several high binding energy valence levels, due to the presence of counter-ions, in agreement with experiment.

Original languageEnglish (US)
Pages (from-to)141-145
Number of pages5
JournalSynthetic Metals
Issue number1-3
StatePublished - Nov 1994
Externally publishedYes


  • Oligomers
  • Poly(p-phenylene)
  • Poly(p-phenylenevinylene)
  • Sodium

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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