<i>Ab initio</i> density-functional study of the bridging addition of acrylonitrile on the Si(100) surface

Manuel Cobián; G. Boureau; J. Hafner; Kresse Georg

doi:10.1063/1.2101507

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<i>Ab initio</i> density-functional study of the bridging addition of acrylonitrile on the Si(100) surface

The Journal of Chemical Physics 123(17)

Article 2005 English

Abstract

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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.

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<i>Ab initio</i> density-functional study of the bridging addition of acrylonitrile on the Si(100) surface

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