Theoretical studies of the aluminum/trans-polyacetylene interface: Calculations of model systems and comparison to experiment

C. Fredriksson*, R. Lazzaroni, Jean-Luc Bredas, P. Dannetun, M. Logdlund, W. R. Salaneck

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

2 Scopus citations

Abstract

The interaction between Al atoms and trans-polyacetylene has been studied quantum chemically at the ab initio Hartree-Fock level using oligomeric model systems. Investigations of the Al-polyacetylene bonding and modifications to the chemical and electronic structure of model systems for polyacetylene upon interaction with Al atoms are reported. The density-of-states is calculated for a polyene chain interacting with a pair of Al atoms. The results are discussed in relation to photoelectron spectra taken during Al deposition on an oligomeric model for polyacetylene (a diphenylpolyene with 7 C=C bonds in the polyene segment).

Original languageEnglish (US)
Pages (from-to)4590-4595
Number of pages6
JournalSynthetic Metals
Volume57
Issue number2 -3 pt 6
StatePublished - Jan 1 1993
EventProceedings of the International Conferece on Science and Technology of Synthetic Metals - Goteborg, Swed
Duration: Aug 12 1992Aug 18 1992

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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