[en] We present a density functional theoretical study of neutral and negatively charged complexes of acrylonitrile (AN) with several clusters representing the Cu(100) surface. An external electric field is used to induce electron transfer onto the adsorbed molecule, in order to model the initial stage of electrochemical polymerization of AN on a copper electrode. We compare different possibilities of AN interaction with the metal and determine the most favorable configurations of the adsorbates in the absence and in the presence of the electric field. We discuss the influence of the electrochemical polarization on the type of AN adsorption, in relation with the experimental data on the adsorption of AN and electrochemical grafting of polyacrylonitrile.
Research Center/Unit :
Center for Education and Research on Macromolecules (CERM)
Disciplines :
Chemistry Materials science & engineering
Author, co-author :
Geskin, V. M.; University of Mons-Hainaut (UMH) > Service de Chimie des Matériaux Nouveaux, Centre de Recherche en Electronique et Photonique Moléculaires
Lazzaroni, Roberto; University of Mons-Hainaut (UMH) > Service de Chimie des Matériaux Nouveaux, Centre de Recherche en Electronique et Photonique Moléculaires
Mertens, Marc; Université de Liège - ULiège > Department of Chemistry > Center for Education and Research on Macromolecules (CERM)
Jérôme, Robert ; Université de Liège - ULiège > Department of Chemistry > Center for Education and Research on Macromolecules (CERM)
Brédas, Jean-Luc; University of Mons-Hainaut (UMH) > Service de Chimie des Matériaux Nouveaux, Centre de Recherche en Electronique et Photonique Moléculaires
Language :
English
Title :
Acrylonitrile on Cu(100): a density functional theoretical study of adsorption and electrochemical grafting
Publication date :
1996
Journal title :
Journal of Chemical Physics
ISSN :
0021-9606
eISSN :
1089-7690
Publisher :
American Institute of Physics, Melville, United States - New York
BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique F.R.S.-FNRS - Fonds de la Recherche Scientifique IBM the European Commission Human Capital and mobility Network on ‘‘Functional Materials Organized at Supermolecular Level’ The Russian Foundation for Fundamental Research
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