分子自组装：从距离和长度分布量化分子间吸引和排斥之间的平衡
Molecular self-assembly: Quantifying the balance between intermolecular attraction and repulsion from distance and length distributions
摘要：
表面上的分子自组装构成了用于创建具有专用功能的定制表面结构的强大方法。改变分子间相互作用允许以合理的方式调整所得的分子结构。然而，到目前为止，有关分子间相互作用的讨论往往仅限于吸引力。在实际系统中，分子间的相互作用可以由吸引力和排斥力组成。调整这些相互作用之间的平衡提供了一个有前途的策略，在表面上的分子自组装的结构多样性。然而，这种策略依赖于一种方法来量化所涉及的相互作用。在此，我们研究了3-羟基苯甲酸分子在高真空中在方解石（10.4）表面的分子模型体系。该系统提供了各向异性的短程吸引和长程排斥的分子之间，导致在自组装的分子条纹。我们分析的条纹到条纹的距离分布和条纹长度分布，并比较这些分布与解析表达式从各向异性伊辛模型与额外的排斥相互作用。我们表明，这种方法允许提取的吸引力和排斥力的相互作用的强度的定量信息。我们的工作演示了如何自组装结构的详细分析，可以用来获得定量的洞察分子分子之间的相互作用。
英文摘要：
Molecular self-assembly on surfaces constitutes a powerful method for creating tailor-made surface structures with dedicated functionalities. Varying the intermolecular interactions allows for tuning the resulting molecular structures in a rational fashion. So far, however, the discussion of the involved intermolecular interactions is often limited to attractive forces only. In real systems, the intermolecular interaction can be composed of both, attractive and repulsive forces. Adjusting the balance between these interactions provides a promising strategy for extending the structural variety in molecular self-assembly on surfaces. This strategy, however, relies on a method to quantify the involved interactions. Here, we investigate a molecular model system of 3-hydroxybenzoic acid molecules on calcite (10.4) in ultrahigh vacuum. This system offers both anisotropic short-range attraction and long-range repulsion between the molecules, resulting in the self-assembly of molecular stripes. We analyze the stripe-to-stripe distance distribution and the stripe length distribution and compare these distributions with analytical expressions from an anisotropic Ising model with additional repulsive interaction. We show that this approach allows to extract quantitative information about the strength of the attractive and repulsive interactions. Our work demonstrates how the detailed analysis of the self-assembled structures can be used to obtain quantitative insight into the molecule-molecule interactions.
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