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

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 acr...

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Bibliographic Details
Published in:The Journal of chemical physics 1999-08, Vol.111 (7), p.3237-3251
Main Authors: Crispin, X., Bureau, C., Geskin, V. M., Lazzaroni, R., Salaneck, W. R., Brédas, J. L.
Format: Article
Language:English
Subjects:
chemisorption
copper
density functional theory
electrochemistry
organic compounds
polymerisation
polymers
surface chemistry
TECHNOLOGY
TEKNIKVETENSKAP
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Summary: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.
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/1.479604