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

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

doi:10.1063/1.2101507

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

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

Publications: Contribution to journal › Article › Peer 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.

Original language	English
Article number	174705
Number of pages	11
Journal	Journal of Chemical Physics
Volume	123
Issue number	17
DOIs	https://doi.org/10.1063/1.2101507
Publication status	Published - 2005

Austrian Fields of Science 2012

103009 Solid state physics
103015 Condensed matter
103025 Quantum mechanics
103036 Theoretical physics

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10.1063/1.2101507

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

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. {\textcopyright} 2005 American Institute of Physics.",

author = "M. Cobian and G Boureau and Juergen Hafner and Georg Kresse",

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year = "2005",

doi = "10.1063/1.2101507",

language = "English",

volume = "123",

journal = "Journal of Chemical Physics",

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publisher = "American Institute of Physics",

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T1 - Ab initio density-functional study of the bridging addition of acrylonitrile on the Si(100) surface

AU - Cobian, M.

AU - Boureau, G

AU - Hafner, Juergen

AU - Kresse, Georg

N1 - DOI: 10.1063/1.2101507 Coden: JCPSA Affiliations: Laboratoire de Chimie Physique-Matière et Rayonnement, Université Pierre et Marie Curie, 11 rue Pierre et Marie Curie, 75231 Paris, Cedex 05, France; Institut für Materialphysik, Center for Computational Materials Science, Universität Wien, Sensengasse 8, A-1090 Wien, Austria Adressen: Cobian, M.; Laboratoire de Chimie Physique-Matière et Rayonnement; Université Pierre et Marie Curie; 11 rue Pierre et Marie Curie 75231 Paris, Cedex 05, France; email: [email protected] Import aus Scopus: 2-s2.0-27644515900 22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter) 22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)

PY - 2005

Y1 - 2005

N2 - 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.

AB - 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.

U2 - 10.1063/1.2101507

DO - 10.1063/1.2101507

M3 - Article

SN - 0021-9606

VL - 123

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 17

M1 - 174705

ER -

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

Abstract

Austrian Fields of Science 2012

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