Structural investigation of organosilane self-assembled monolayers by atomic scale simulation

H. Yamamoto, Takanobu Watanabe, K. Nishiyama, K. Tatsumura, I. Ohdomari

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    4 Citations (Scopus)

    Abstract

    Molecular mechanics (MM) and molecular dynamics (MD) simulations have been performed to investigate the two-dimensional structure of organosilane self-assembled monolayers (SAMs). Unlike alkanethiol SAMs, the arrangement of molecules in organosilane SAMs is not crystalline, and their molecular structure yet remains undetermined. AMBER 8 is employed with our newly developed Si parameters for the MM/MD simulations. Simulations performed for structures with different bonding networks in the polysiloxane layer shows that the ratio of hydrogen bonds has a profound effect on conformations and strain energies of optimized structures. Our results suggest that alkylsilane SAMs formed on substrates are not perfectly uniform but may have some defects.

    Original languageEnglish
    Title of host publicationJournal De Physique. IV : JP
    Pages189-193
    Number of pages5
    Volume132
    DOIs
    Publication statusPublished - 2006 Mar
    EventICFSI-10 - 10th International Conference on the Formation of Semiconductor Interfaces - Aix-en-Provence
    Duration: 2005 Jul 32005 Jul 8

    Other

    OtherICFSI-10 - 10th International Conference on the Formation of Semiconductor Interfaces
    CityAix-en-Provence
    Period05/7/305/7/8

    Fingerprint

    molecular dynamics
    polysiloxanes
    simulation
    molecular structure
    hydrogen bonds
    defects
    molecules
    energy

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

    Cite this

    Yamamoto, H., Watanabe, T., Nishiyama, K., Tatsumura, K., & Ohdomari, I. (2006). Structural investigation of organosilane self-assembled monolayers by atomic scale simulation. In Journal De Physique. IV : JP (Vol. 132, pp. 189-193) https://doi.org/10.1051/jp4:2006132036

    Structural investigation of organosilane self-assembled monolayers by atomic scale simulation. / Yamamoto, H.; Watanabe, Takanobu; Nishiyama, K.; Tatsumura, K.; Ohdomari, I.

    Journal De Physique. IV : JP. Vol. 132 2006. p. 189-193.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Yamamoto, H, Watanabe, T, Nishiyama, K, Tatsumura, K & Ohdomari, I 2006, Structural investigation of organosilane self-assembled monolayers by atomic scale simulation. in Journal De Physique. IV : JP. vol. 132, pp. 189-193, ICFSI-10 - 10th International Conference on the Formation of Semiconductor Interfaces, Aix-en-Provence, 05/7/3. https://doi.org/10.1051/jp4:2006132036
    Yamamoto H, Watanabe T, Nishiyama K, Tatsumura K, Ohdomari I. Structural investigation of organosilane self-assembled monolayers by atomic scale simulation. In Journal De Physique. IV : JP. Vol. 132. 2006. p. 189-193 https://doi.org/10.1051/jp4:2006132036
    Yamamoto, H. ; Watanabe, Takanobu ; Nishiyama, K. ; Tatsumura, K. ; Ohdomari, I. / Structural investigation of organosilane self-assembled monolayers by atomic scale simulation. Journal De Physique. IV : JP. Vol. 132 2006. pp. 189-193
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