C. Girardeaux, et al.
J. Phys. IV France 132 (2006) 189-193
Structural investigation of organosilane self-assembled monolayers by atomic scale simulationH. Yamamoto1, T. Watanabe1, 2, K. Nishiyama1, 2, K. Tatsumura1 and I. Ohdomari1, 3
1 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
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.
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