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

H. Yamamoto*, T. Watanabe, K. Nishiyama, K. Tatsumura, I. Ohdomari

*この研究の対応する著者

研究成果

4 被引用数 (Scopus)

抄録

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.

本文言語English
ホスト出版物のタイトルProceedings - ICFSI-10 - 10th International Conference on the Formation of Semiconductor Interfaces
ページ189-193
ページ数5
DOI
出版ステータスPublished - 2006 3 1
イベントICFSI-10 - 10th International Conference on the Formation of Semiconductor Interfaces - Aix-en-Provence, France
継続期間: 2005 7 32005 7 8

出版物シリーズ

名前Journal De Physique. IV : JP
132
ISSN(印刷版)1155-4339
ISSN(電子版)1764-7177

Conference

ConferenceICFSI-10 - 10th International Conference on the Formation of Semiconductor Interfaces
国/地域France
CityAix-en-Provence
Period05/7/305/7/8

ASJC Scopus subject areas

  • 物理学および天文学(全般)

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