Theoretical studies of the aluminum/poly(p-phenylene vinylene) interface

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

A molecular quantum chemical approach is used to study the aluminum on PPV (Poly(p-Phenylene Vinylene)) interface. We focus on modifications to the chemical and electronic structure of the polymer upon interaction with a submonolayer of aluminum. A model system, trans-stilbene, is taken to investigate the nature of the Al-PPV bonding. Energetically favorable conformations are then used as prototypes to study the evolution of the electronic structure as modified by the reaction with aluminum. Results at the ab initio Hartree-Fock level indicates that Al atoms react with the vinylene linkage rather than the phenyl groups at early stages of interface formation.

Original languageEnglish (US)
Pages (from-to)4632-4637
Number of pages6
JournalSynthetic Metals
Volume57
Issue number2-3
DOIs
StatePublished - Apr 19 1993

Keywords

  • Aluminum
  • LED
  • PPV
  • conjugated polymer
  • interaction.
  • interface
  • stilbene

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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