Density-functional study of the cycloaddition of acrylonitrile on the Si(100) surface.
Using a density functional approach, we have explored the cycloaddition of acrylonitrile on the Si(100) surface. The buckling of the surface dimers characteristic for the (2x1) reconstructed surface is shown to favor structures with a dipolar moment such as the resonant form of acrylonitrile with cumulative double bonds. The bond of acrylonitrile via a single C atom is a possible intermediate leading to the nitrile structure of the adsorbed molecule.
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
Ilakovac
V
V
Carniato
S
S
Capron
N
N
Boureau
G
G
Hirschl
R
R
Hafner
J
J