Chemical structure and vibrational properties of metal/conjugated polymer interfaces: A theoretical study

R. Lazzaroni*, V. Parenté, C. Fredriksson, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

The chemical structure and vibrational properties of the interface between aluminum and polyacetylene are studied theoretically with a quantum-chemical approach. A density-functional-based technique is used to perform calculations on model systems for the interface, consisting of a polyene oligomer interacting with two aluminum atoms. The bonding configuration of the aluminum atoms on the molecule is investigated and the vibrational frequencies of the aluminum/polyene complex are determined. The analysis of the data provides the vibrational signature which is expected for the chemical species generated during the initial stages of the interface formation.

Original languageEnglish (US)
Pages (from-to)225-228
Number of pages4
JournalSynthetic Metals
Volume76
Issue number1-3
DOIs
StatePublished - Jan 1 1996

Keywords

  • Interfaces
  • Structure
  • Theoretical study
  • Vibrational properties

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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