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

M. Cobian, G Boureau, Juergen Hafner, Georg Kresse

    Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

    Abstract

    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. © 2005 American Institute of Physics.
    OriginalspracheEnglisch
    Aufsatznummer174705
    Seitenumfang11
    FachzeitschriftJournal of Chemical Physics
    Jahrgang123
    Ausgabenummer17
    DOIs
    PublikationsstatusVeröffentlicht - 2005

    ÖFOS 2012

    • 103009 Festkörperphysik
    • 103015 Kondensierte Materie
    • 103025 Quantenmechanik
    • 103036 Theoretische Physik

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