【摘要】 STM实验观察到正十八醇在石墨表面吸附 ,通过自组装形成二维有序的单分子层 ,有 1 2 0°夹角的“Λ”型和 1 80°夹角的斜线型两种排列。本文利用分子力学方法对十八醇 -石墨吸附体系进行了理论模拟 ,结果表明 ,十八醇分子通过长链烷基的强的二维组装性质和羟基间的氢键形成密排结构 ,这两种分子间作用影响着体系的吸附结构。羟基氢的顺式和反式都能形成稳定的“Λ”型组装结构 ,一列反式和一列顺式交错的排列方式能形成 1 80°夹角的斜线型组装结构 ,而其他排列方式是不稳定的更多还原

【Abstract】 Molecular mechanics method was applied to simulate the self assembled monolayer of n C 18 H 37 OH on graphite surface. The behavior of 2D crystallization of alkyls and H bond interactions between hydroxyls result in the formation of the ordered close packing of n C 18 H 37 OH on graphite and determine the feature of the packing. The adsorption orientations with OH group in trans or cis conformations can both form stable arrangements characterized by Λ shape with 120° angle. The packing consisting trans and cis OH groups in adjacent two lamellae is another stable molecular arrangement.更多还原