Metal/conjugated polymer interfaces: A theoretical investigation of the interaction between aluminum and trans-polyacetylene oligomers

C. Fredriksson*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

46 Scopus citations

Abstract

Molecular model systems are used to quantum chemically investigate the interface between aluminum and trans-polyacetylene. Modifications to the chemical and electronic structure of trans-polyacetylene oligomers upon interaction with a submonolayer of aluminum are studied at the semiempirical and ab initio Hartree-Fock levels. An aluminum atom is found to react strongly with a carbon atom of the trans-polyacetylene chain to form a heteropolar covalent bond. In this process, the binding carbon evolves from an sp2- to an sp3-hybridized electronic structure. Significant contributions from A1 3s and 3p atomic orbitals are found in the frontier molecular orbitals in aluminum/polyene complexes. This results in the fact that despite the presence of sp3 sites due to A1-C bonds, which reduces π conjugation along the chain, a large degree of delocalization in π levels is maintained. Our calculations are discussed in relation to experimental ultraviolet photoelectron spectra (UPS) taken during initial stages of aluminum deposition on oxygen-free films of trans-polyacetylene oligomers.

Original languageEnglish (US)
Pages (from-to)4253-4262
Number of pages10
JournalThe Journal of chemical physics
Volume98
Issue number5
DOIs
StatePublished - Jan 1 1993

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Metal/conjugated polymer interfaces: A theoretical investigation of the interaction between aluminum and trans-polyacetylene oligomers'. Together they form a unique fingerprint.

Cite this