Ab initio density-functional study of the bridging addition of acrylonitrile on the Si(100) surface.
Acrylonitrile may react with the Si(100) surface in a number of ways. Fifteen different configurations have been identified. This study which complements an earlier study devoted to cycloadditions and bonds involving a single atom deals essentially with configurations involving cumulative double bonds. Factors affecting the relative stability of various mesomeric forms are shown to be the proximity to tetrahedral geometry and the compatibility of the dipole form with buckled structures. Tripods are shown to be a way to accommodate a priori unfavorable structures.
Cobian
M
M
Laboratoire de Chimie Physique-Matière et Rayonnement, Université Pierre et Marie Curie, 11 rue Pierre et Marie Curie, 75231 Paris, Cedex 05, France. cobian@ccr.jussieu.fr
Boureau
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G
Hafner
J
J
Kresse
G
G