A density-functional theory study of the aluminum/polythiophene interface

V. Parenté*, R. Lazzaroni, A. Selmani, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

This work deals with the quantum-mechanical modeling of the interactions occurring at the molecular level during the formation of the interface between aluminum and polythiophene. Density-functinal theory calculations are performed on a molecular model system consisting of a thiophene molecule surrounded by one or two aluminum atoms. The geometric structure of the organometalic complex is fully optimized and the possibilities of aluimum bonding to various sites of the molecules are evaluated. The evolution of the charge density distribution upon metal bonding is followed using a Mulliken population analysis.

Original languageEnglish (US)
Pages (from-to)147-150
Number of pages4
JournalSynthetic Metals
Volume67
Issue number1-3
DOIs
StatePublished - Jan 1 1994

Keywords

  • Aluminum
  • Density-functional theory
  • Interface
  • Polythiophene

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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