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

被引:43
作者
Crispin, X
Bureau, C
Geskin, VM
Lazzaroni, R
Salaneck, WR
Brédas, JL
机构
[1] Univ Mons, Ctr Rech Elect & Photon Mol, Serv Chim Mat Nouveaux, B-7000 Mons, Belgium
[2] Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden
[3] CEA Saclay, SRSIM, DRECAM, DSM, F-91191 Gif Sur Yvette, France
关键词
D O I
10.1063/1.479604
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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. (C) 1999 American Institute of Physics. [S0021-9606(99)70231-X].
引用
收藏
页码:3237 / 3251
页数:15
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