ACRYLONITRILE ON CU(100) - A DENSITY-FUNCTIONAL THEORETICAL-STUDY OF ADSORPTION AND ELECTROCHEMICAL GRAFTING

We present a density functional theoretical study of neutral and negat ively charged complexes of acrylonitrile (AN) with several clusters re presenting 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 adsor bates in the absence and in the presence of the electric field. We dis cuss the influence of the electrochemical polarization on the type of AN adsorption, in relation with the experimental data on the adsorptio n of AN and electrochemical grafting of polyacrylonitrile. (C) 1996 Am erican Institute of Physics.