Qin Yuan, Yang Yingying, Yao Man, Xue Xiaowan, Wang Xudong, Huang Hao, Chen Ting, Wang Dong, Wan Lijun
School of Materials Science and Engineering, Dalian University of Technology Dalian 116024 China
Key Laboratory of Molecular Nanostructure and Nanotechnology, Institute of Chemistry, Chinese Academy of Sciences and Beijing National Laboratory for Molecular Sciences Beijing 100190 China.
RSC Adv. 2018 Sep 12;8(56):31868-31873. doi: 10.1039/c8ra05477k.
To gain knowledge of the most important weak interactions for supramolecular self-assembly and observe molecular structure for self-assembled architectures, the two-dimensional self-assembly of an oligo(-phenylenevinylene)-based molecule (AS-OPV) on highly oriented pyrolytic graphite has been investigated. Accurate atomic configuration for the AS-OPV self-assembled pattern has been identified by means of multi-scale simulation combined with scanning tunneling microscopy (STM) experiments. The weak interactions which contribute to the formation of AS-OPV self-assembly are studied by analysis of non-covalent interactions existing in the system and theoretical calculation of their energy values. Investigation of the molecular structure of self-assembly and STM images at a certain temperature range is performed by molecular dynamics and density functional theory simulations. This work paves the way to explore the contribution of weak interactions for the self-assembly system, as well as providing a reference to observe the possible self-assembled structure at temperatures not convenient for direct experimental observation.
为了了解超分子自组装中最重要的弱相互作用，并观察自组装结构的分子结构，研究了基于寡聚（对苯撑乙烯撑）的分子（AS-OPV）在高度取向热解石墨上的二维自组装。通过多尺度模拟结合扫描隧道显微镜（STM）实验，确定了AS-OPV自组装图案的精确原子构型。通过分析体系中存在的非共价相互作用及其能量值的理论计算，研究了有助于AS-OPV自组装形成的弱相互作用。通过分子动力学和密度泛函理论模拟，在一定温度范围内对自组装分子结构和STM图像进行了研究。这项工作为探索弱相互作用对自组装系统的贡献铺平了道路，也为在不方便直接实验观察的温度下观察可能的自组装结构提供了参考。
