Interaction of adsorbed organosilanes with polar zinc oxide surfaces: a molecular dynamics study comparing two models for the metal oxide surface
作者： Andreas Kornherr , Samuel A French , Alexey A Sokol , C.Richard A Catlow , Selma Hansal
DOI: 10.1016/J.CPLETT.2004.06.019
关键词: Oxide 、 Molecular dynamics 、 Inorganic chemistry 、 Silane 、 Monolayer 、 Chemical engineering 、 Ideal surface 、 Adsorption 、 Silanes 、 Chemistry 、 Zinc
摘要: Abstract Molecular dynamics simulations at 298 K are used to study the interaction of adsorbed silane molecules (octyltrihydroxysilane, butyltrihydroxysilane, aminopropyltrihydroxysilane and thiolpropyltrihydroxysilane) with polar (0 0 0 1 ) zinc oxide surface. Special emphasis is placed on influence metal surface orientation adsorption energy silanes. We compare a model reconstructed previous using an ideal Surface morphology shown have little effect adsorbates (except being correlated polarity.
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