Molecular Stripe Patterns on Surfaces in the Presence of Long-Range Repulsive Electrostatic Interactions: Monte Carlo Simulations and Mean-Field Theory
Molecular Stripe Patterns on Surfaces in the Presence of Long-Range Repulsive Electrostatic Interactions: Monte Carlo Simulations and Mean-Field Theory
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存在长程排斥静电相互作用时表面上的分子条纹图案：蒙特卡罗模拟和平均场理论
DOI：
10.1021/acs.jpcc.1c06305
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Philipp Maass
中科院分区：
文献类型：
--
作者：
Christoph Schiel;Maximilian Vogtland;Ralf Bechstein;Angelika Kühnle;Philipp Maass
表面上的移动的分子可以由于定向吸引相互作用（例如π-π堆积、氢或共价键合）而排列成条带。条纹的结构排列取决于底层衬底晶格和无所不在的长程静电相互作用。为了模拟短程吸引力和长程相互作用对分子排列的影响，我们研究了一种粗粒度的理论方法，其中吸引力的相互作用由各向异性伊辛模型描述。对于长程静电相互作用，我们主要研究了排斥偶极-偶极相互作用。一个有效的蒙特卡罗算法的开发，甚至条纹图案与很长的条纹可以平衡。使用这种算法，我们评估了以前开发的平均场理论，它提供了分析预测条纹到条纹的距离和条纹长度分布的限制。该理论允许通过将各自的分布拟合到实验数据来提取相互作用参数。我们确定的平均场理论的适用性的限制，并超出其限制，提出了平均场分析和模拟相结合的方法。通过将其应用于实验观察到的3-羟基苯甲酸（3-HBA）在方解石（10.4）表面上的条纹图案，证明了这种方法的能力。
Mobile molecules on surfaces can arrange into stripes due to directional attractive interactions such as π–π stacking, hydrogen, or covalent bonding. The structural arrangement of the stripes depends on the underlying substrate lattice and omnipresent long-range electrostatic interactions. To model the impact of the interplay of short-range attractive and long-range interactions on the molecular arrangements, we study a coarse-grained theoretical approach, where the attractive interaction is described by an anisotropic Ising model. As for the long-range electrostatic interaction, we focus on repulsive dipole–dipole interactions. An efficient Monte Carlo algorithm is developed by which even stripe patterns with very long stripes can be equilibrated. Using this algorithm, we assess the limits of a previously developed mean-field theory, which provides analytical predictions for stripe-to-stripe distance and stripe length distributions. This theory allows one to extract interaction parameters by fitting respective distributions to experimental data. We determine the limits of the applicability of the mean-field theory and beyond its limits suggest a combined approach of mean-field analysis and simulations. The power of this approach is demonstrated by applying it to experimental observed stripe pattern of 3-hydroxybenzoic acid (3-HBA) on the calcite (10.4) surface.
六苯并晕在 NaCl(001) 和 KBr(001) 上 Ag(111) 上的分子共振成像和操作
DOI：
--
发表时间：
2018
期刊：
影响因子：
--
作者：
Thibault Ardhuin;O. Guillermet;A. Gourdon;S. Gauthier
通讯作者：
S. Gauthier
绝缘基底上自组装薄膜的形态和生长机制：分子柔韧性和熵的作用
影响因子：
3.7
作者：
Julian Gaberle;D. Gao;A. Shluger;A. Amrous;F. Bocquet;L. Nony;F. Para;C. Loppacher;S. Lamare;F. Chérioux
通讯作者：
F. Chérioux