Geometric and electronic structure of the butadiene/benzene complex as a model for the polyene/graphite interface

A. Calderone*, R. Lazzaroni, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

We investigate the physisorption of a polyene molecule onto the basal plane of graphite. We use an ab initio Hartree-Fock quantum-chemical approach, including correlation effects via second-order Møller-Plesset perturbation theory, to study the geometric and electronic structure of the butadiene/benzene complex chosen as a model system. The aim of this work is to define general trends concerning the evolution in complex stability and nature of the interactions taking place between the substrate and the adsorbate, according to the configuration adopted by the complex.

Original languageEnglish (US)
Pages (from-to)225-229
Number of pages5
JournalSynthetic Metals
Volume82
Issue number3
DOIs
StatePublished - Sep 30 1996

Keywords

  • Butadiene/benzene complex
  • Electronic structure
  • Geometric structure
  • Graphite
  • Interface
  • Polyene

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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