Density-functional study of the cycloaddition of acrylonitrile on the Si(100) surface

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 cu...

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Veröffentlicht in:The Journal of chemical physics 2004-05, Vol.120 (20), p.9793-9799
Hauptverfasser: Cobian, M, Ilakovac, V, Carniato, S, Capron, N, Boureau, G, Hirschl, R, Hafner, J
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container_end_page 9799
container_issue 20
container_start_page 9793
container_title The Journal of chemical physics
container_volume 120
creator Cobian, M
Ilakovac, V
Carniato, S
Capron, N
Boureau, G
Hirschl, R
Hafner, J
description 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.
doi_str_mv 10.1063/1.1712969
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title Density-functional study of the cycloaddition of acrylonitrile on the Si(100) surface
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