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

H. Yamamoto, T. 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 publicationProceedings - ICFSI-10 - 10th International Conference on the Formation of Semiconductor Interfaces
Pages189-193
Number of pages5
DOIs
Publication statusPublished - 2006 Mar 1
Externally publishedYes
EventICFSI-10 - 10th International Conference on the Formation of Semiconductor Interfaces - Aix-en-Provence, France
Duration: 2005 Jul 32005 Jul 8

Publication series

NameJournal De Physique. IV : JP
Volume132
ISSN (Print)1155-4339
ISSN (Electronic)1764-7177

Other

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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