Comparative study of the monolayers A₃Si(CH₂)_nOCOCH₃ (A = Cl,OH) adsorpted on silica surface

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• 作者：Dkhissi ; A. ; Est脙脙ve ; A. ; Jeloaica ; L. ; Djafari-Rouhani ; M. ; Est脙脙ve ; D.
• 刊名：Computational Materials Science
• 出版年：2005
• 期刊代码：31_09270256
• 类别：et
• 出版时间：April, 2005
• 卷：33
• 期：1-3
• 页码：282-286
• 文件大小：244 K

摘要

Ab-initio density functional theory calculations have been carried out on the grafting of two different chains organosilane compounds on SiO₂ hydroxylated solid surfaces. The silica surface is modeled by a Si₁₂O₁₄H₂₄ trydimite based molecule. The organosilane chains to be grafted to the surface are the trihydroxysilanes and the trichlorosilanes with only few alkyls chains. The calculations have been performed with hybrid density functional (B3-LYP/6-31 + G**). Two final products are obtained and are stabilized with two types of interaction: a covalent bond SiOSi on one side of the chain and a hydrogen bond HO … O on the other side of the chain so that the chain lies flat to the surface. The electronic and geometrical properties of these grafted systems are studied. These results give new insight about the grafting of long chains organosilane on silica surfaces.