n-十八醇在石墨表面吸附组装结构的理论研究  

Theoretical study on the adsorption structures of n-C_(18)H_(37)OH self-assembled on graphite surface

作　　者：殷淑霞[1] 王琛[1] 雷圣宾[1] 许博[1] 白春礼[1] 

机构地区：[1]中国科学院化学研究所

出　　处：《电子显微学报》2001年第5期565-568,共4页Journal of Chinese Electron Microscopy Society

基　　金：国家自然科学基金资助项目 (No .196 740 10 )~~

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 。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.

关 键 词：STM n-十八醇 分子力学模拟 吸附结构 石墨 

分 类 号：O647.3[理学—物理化学]