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Dynamics of molecular self-ordering in tetraphenyl porphyrin monolayers on metallic substrates

机译：金属基底上四苯基卟啉单层分子自序动力学

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A molecular model system of tetraphenyl porphyrins (TPP) adsorbed on metallic substrates is systematically investigated within a joint scanning tunnelling microscopy/molecular modelling approach. The molecular conformation of TPP molecules, their adsorption on a gold surface and the growth of highly ordered TPP islands are modelled with a combination of density functional theory and dynamic force field methods. The results indicate a subtle interplay between different contributions. The molecule-substrate interaction causes a bending of the porphyrin core which also determines the relative orientations of phenyl legs attached to the core. A major consequence of this is a characteristic (and energetically most favourable) arrangement of molecules within self-assembled molecular clusters; the phenyl legs of adjacent molecules are not aligned parallel to each other (often denoted as pi-pi stacking) but perpendicularly in a T-shaped arrangement. The results of the simulations are fully consistent with the scanning tunnelling microscopy observations, in terms of the symmetries of indivDEual molecules, orientation and relative alignment of molecules in the self-assembled clusters.
机译：在联合扫描隧道显微镜/分子建模方法中系统地研究了吸附在金属基质上的四苯基卟啉（TPP）的分子模型系统。结合密度泛函理论和动态力场方法，对TPP分子的分子构象，其在金表面的吸附以及高度有序的TPP岛的生长进行了建模。结果表明不同贡献之间存在微妙的相互作用。分子与底物的相互作用导致卟啉核弯曲，这也决定了附着在核上的苯基支链的相对方向。其主要结果是自组装分子簇内分子的特征性排列（在能量上最有利）。相邻分子的苯基腿不是彼此平行排列（通常称为pi-pi堆积），而是呈T形垂直排列。在单个分子的对称性，自组装簇中分子的取向和相对排列方面，模拟结果与扫描隧道显微镜观察完全一致。

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