Chemisorption of acrylonitrile on the Cu(100) surface: A local density functional study

X. Crispin*, C. Bureau, V. M. Geskin, R. Lazzaroni, W. R. Salaneck, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

Abstract

The possibility of chemically grafting polyacrylonitrile onto transition metal electrodes via electropolymerization leads to promising applications in the fields of corrosion protection or metal surface functionalization. The initial step of the electrografting mechanism is the adsorption of the acrylonitrile monomer on the metal surface from solution. Here, we investigate theoretically this adsorption process on the copper (100) surface; Density Functional Theory is used in the Local Spin Density approximation to describe the electronic and structural properties of acrylonitrile adsorbed on copper clusters. The chemisorption of acrylonitrile on the copper surface is confirmed experimentally via X-Ray Photoelectron Spectroscopy. The thermodynamic characteristics of the adsorption process are also studied via statistical mechanics. Finally, determining the influence of the copper cluster size on the adsorption of acrylonitrile allows to extrapolate the properties of the acrylonitrile/Cu(100) surface from those of acrylonitrile/copper clusters.

Original languageEnglish (US)
Pages (from-to)3237-3251
Number of pages15
JournalJournal of Chemical Physics
Volume111
Issue number7
DOIs
StatePublished - Aug 15 1999

ASJC Scopus subject areas

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

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