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Two-dimensional self-assembly of esters with different configurations at the liquid-solid interface

机译：在液固界面处具有不同构型的酯的二维自组装

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摘要

Self-assembled monolayers of hexadecyl palmitate (HP) and 3,3'-thiodipropionic acid di-n-octadecyl ester (TADE) physisorbed on highly oriented pyrolytic graphite (HOPG) are investigated using scanning tunneling microscope (STM) and computer simulation. Both molecules form alkane-like linear shapes to maximize the interactions with substrate when they adsorb on HOPG surface. The HP molecules self-assemble into lamellae with the chain-trough angle of 48°, which is the result of a shifting 3/2 units from the adjacent molecule in a lamella. Based on the simulation insights combined with STM images, we confirm that a perpendicular orientation appears in which the HP molecular backbone is rotated 90° with respect to the substrate such that the carbonyl points away from the HOPG surface. TADE molecules form three kinds of configurations with chain-trough angles of 90°, 72° and 60° by shifting 0, 1/2 and 1 units from their adjacent molecules, respectively. The bright stripes in STM images reveal the electron density distribution of the part between two ester groups. The energy differences of three TADE adsorption configurations by molecular mechanics (MM) simulation are used to explain the structural coexistence phenomenon. It is also shown that lattice match between alkyl chain of molecules and HOPG substrate could change molecular conformation upon self-assembly.
机译：使用扫描隧道显微镜（STM）和计算机模拟研究了十六烷基棕榈酸酯（HP）和3,3'-硫代二丙酸二正十八烷基酯（TADE）物理吸附在高度取向的热解石墨（HOPG）上的自组装单层。当两个分子吸附在HOPG表面上时，它们都形成烷烃状线性形状，以最大化与底物的相互作用。 HP分子自组装成链槽角为48°的薄片，这是薄片中相邻分子移位3/2个单元的结果。基于与STM图像相结合的模拟见解，我们确认出现了垂直方向，其中HP分子骨架相对于底物旋转了90°，从而羰基指向远离HOPG表面的位置。 TADE分子通过分别从其相邻分子移位0、1 / 2和1个单位而形成三种链槽角分别为90°，72°和60°的构型。 STM图像中的亮条显示了两个酯基之间的电子密度分布。通过分子力学（MM）模拟的三种TADE吸附构型的能量差被用来解释结构共存现象。还表明分子的烷基链与HOPG底物之间的晶格匹配可在自组装时改变分子构象。

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  • 来源
    《Applied Surface Science》 |2011年第10期|p.4559-4565|共7页
  • 作者

    Xinrui Miao; Li Xu; Chenyi Liao; Zhuomin Li; Jian Zhou; Wenli Deng;

  • 作者单位

    School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, China School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, China;

    School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, China;

    School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, China;

    School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, China;

    School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, China;

    School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Self-assembly; Scanning tunneling microscopy (STM); Ester; Liquid-solid interface; Computer simulation;

    机译：自组装;扫描隧道显微镜（STM）;酯;液固界面;计算机模拟;

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