Mechanism of H2 desorption from H-terminated Si(001) surfaces

Takanobu Watanabe, T. Hoshino, I. Ohdomari

    Research output: Contribution to journalArticle

    4 Citations (Scopus)

    Abstract

    Semiempirical molecular orbital calculations were performed to investigate the mechanism of H2 desorption from dihydride species on Si(001) surfaces. The lowest energy pathways were calculated with respect to three different mechanisms which have been proposed previously. We performed additional calculations under the different H coverage conditions to examine the dependence of activation energy on the varieties of surrounding hydride species. The new transition state structure was obtained by the calculation of the recombinative desorption of two H atoms from adjacent Si dihydrides. We have found that the activation barrier of the recombinative desorption mechanism was the lowest of all and it was hardly influenced no matter what the surrounding hydride species is.

    Original languageEnglish
    Pages (from-to)67-71
    Number of pages5
    JournalApplied Surface Science
    Volume117-118
    Publication statusPublished - 1997 Jun 2

    Fingerprint

    Desorption
    dihydrides
    desorption
    Hydrides
    hydrides
    Orbital calculations
    Molecular orbitals
    molecular orbitals
    Activation energy
    Chemical activation
    activation
    activation energy
    Atoms
    atoms
    energy

    Keywords

    • Lowest energy pathway
    • Recombinative desorption
    • Semiempirical molecular orbital method
    • Si dihydride
    • TS

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films
    • Condensed Matter Physics

    Cite this

    Mechanism of H2 desorption from H-terminated Si(001) surfaces. / Watanabe, Takanobu; Hoshino, T.; Ohdomari, I.

    In: Applied Surface Science, Vol. 117-118, 02.06.1997, p. 67-71.

    Research output: Contribution to journalArticle

    Watanabe, Takanobu ; Hoshino, T. ; Ohdomari, I. / Mechanism of H2 desorption from H-terminated Si(001) surfaces. In: Applied Surface Science. 1997 ; Vol. 117-118. pp. 67-71.
    @article{2926a6706b574c8386be0530bdb760f1,
    title = "Mechanism of H2 desorption from H-terminated Si(001) surfaces",
    abstract = "Semiempirical molecular orbital calculations were performed to investigate the mechanism of H2 desorption from dihydride species on Si(001) surfaces. The lowest energy pathways were calculated with respect to three different mechanisms which have been proposed previously. We performed additional calculations under the different H coverage conditions to examine the dependence of activation energy on the varieties of surrounding hydride species. The new transition state structure was obtained by the calculation of the recombinative desorption of two H atoms from adjacent Si dihydrides. We have found that the activation barrier of the recombinative desorption mechanism was the lowest of all and it was hardly influenced no matter what the surrounding hydride species is.",
    keywords = "Lowest energy pathway, Recombinative desorption, Semiempirical molecular orbital method, Si dihydride, TS",
    author = "Takanobu Watanabe and T. Hoshino and I. Ohdomari",
    year = "1997",
    month = "6",
    day = "2",
    language = "English",
    volume = "117-118",
    pages = "67--71",
    journal = "Applied Surface Science",
    issn = "0169-4332",
    publisher = "Elsevier",

    }

    TY - JOUR

    T1 - Mechanism of H2 desorption from H-terminated Si(001) surfaces

    AU - Watanabe, Takanobu

    AU - Hoshino, T.

    AU - Ohdomari, I.

    PY - 1997/6/2

    Y1 - 1997/6/2

    N2 - Semiempirical molecular orbital calculations were performed to investigate the mechanism of H2 desorption from dihydride species on Si(001) surfaces. The lowest energy pathways were calculated with respect to three different mechanisms which have been proposed previously. We performed additional calculations under the different H coverage conditions to examine the dependence of activation energy on the varieties of surrounding hydride species. The new transition state structure was obtained by the calculation of the recombinative desorption of two H atoms from adjacent Si dihydrides. We have found that the activation barrier of the recombinative desorption mechanism was the lowest of all and it was hardly influenced no matter what the surrounding hydride species is.

    AB - Semiempirical molecular orbital calculations were performed to investigate the mechanism of H2 desorption from dihydride species on Si(001) surfaces. The lowest energy pathways were calculated with respect to three different mechanisms which have been proposed previously. We performed additional calculations under the different H coverage conditions to examine the dependence of activation energy on the varieties of surrounding hydride species. The new transition state structure was obtained by the calculation of the recombinative desorption of two H atoms from adjacent Si dihydrides. We have found that the activation barrier of the recombinative desorption mechanism was the lowest of all and it was hardly influenced no matter what the surrounding hydride species is.

    KW - Lowest energy pathway

    KW - Recombinative desorption

    KW - Semiempirical molecular orbital method

    KW - Si dihydride

    KW - TS

    UR - http://www.scopus.com/inward/record.url?scp=0031548420&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=0031548420&partnerID=8YFLogxK

    M3 - Article

    VL - 117-118

    SP - 67

    EP - 71

    JO - Applied Surface Science

    JF - Applied Surface Science

    SN - 0169-4332

    ER -