Self-assembly of an oligo(p-phenylenevinylene)-based molecule on an HOPG surface: insights from multi-scale simulation and STM observation
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论文类型：期刊论文
发表时间：2018-01-01
发表刊物：RSC ADVANCES
收录刊物：SCIE
卷号：8
期号：56
页面范围：31868-31873
ISSN号：2046-2069
摘要：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(p-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.
发表时间：2018-01-01