Numéro |
J. Phys. IV France
Volume 132, March 2006
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Page(s) | 189 - 193 | |
DOI | https://doi.org/10.1051/jp4:2006132036 | |
Publié en ligne | 11 mars 2006 |
C. Girardeaux, et al.
J. Phys. IV France 132 (2006) 189-193
DOI: 10.1051/jp4:2006132036
Structural investigation of organosilane self-assembled monolayers by atomic scale simulation
H. Yamamoto1, T. Watanabe1, 2, K. Nishiyama1, 2, K. Tatsumura1 and I. Ohdomari1, 31 School of Science and Engineering, Waseda University, 3-4-1 Ohkubo, Shinjuku-ku, Tokyo 169-8555, Japan
2 PRESTO, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi-shi, Saitama 322-0012, Japan
3 Kagami Memorial Laboratory for Materials Science and Technology, Waseda University, 2-8-26 Nishi-waseda, Shinjuku-ku, Tokyo 169-0051, Japan
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.
© EDP Sciences 2006