A molecular simulation study of an organosilane self-assembled monolayer/ SiO2 substrate interface

Hideaki Yamamoto*, Takanobu Watanabe, Iwao Ohdomari


研究成果: Article査読

16 被引用数 (Scopus)


The bonding network of an alkylsilane self-assembled monolayer (SAM) Si O2 substrate interface is investigated by means of canonical Monte Carlo (MC) simulations. SAMSi O2 systems with different interfacial bonding topologies are sampled by the Metropolis MC method, and the AMBER potential with a newly developed organosilicon parameters are used to obtain an optimized structure with a given bonding topology. The underlying substrates are modeled as hydroxy-terminated (100) or (111) cristobalites. The SAMSi O2 interface is characterized by a polysiloxane bonding network which comprises anchoring bonds and cross-linking bonds, namely, molecule-substrate and molecule-molecule Si-O-Si bonds, respectively. We show that at thermal equilibrium, the ratio of the number of anchoring bonds to cross-linking bonds decreases as a total Si-O-Si bond density increases, and that nevertheless, number of anchoring bonds always dominate over that of cross-linking bonds. Moreover we show that the total Si-O-Si bond density strongly affects the lateral ordering of the alkylsilane molecules, and that increase in the Si-O-Si bond density disorders the molecular packing. Our results imply that a lab-to-lab variation in the experimentally prepared SAMs can be attributed to different Si-O-Si bond densities at the SAMSi O2 interface.

ジャーナルJournal of Chemical Physics
出版ステータスPublished - 2008

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学


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