Coronene Molecules in Hexagonal Pores of Tricarboxylic Acids: A Monte Carlo Study

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• 作者：Mantas 艩im臈nas ; Andrius Ibenskas ; Evaldas E. Tornau
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：September 3, 2015
• 年：2015
• 卷：119
• 期：35
• 页码：20524-20534
• 全文大小：793K
• ISSN：1932-7455

文摘

We propose a seven-state (orientation) model with some exclusions to describe the ordering of symmetry-reduced biphenyl-3,4鈥?5-tricarboxylic acid (BHTC) molecules into planar ordered structures on a substrate lattice. The model is based on the three-state Bell鈥揕avis model, which is used to describe the symmetric triangular molecules. The reduction of molecular symmetry allows us to predict different honeycomb-like structures H-bonded by dimeric and trimeric interactions. The model is supplemented by the guest鈥揾ost interaction term which enables us to analyze the effect of coronene on the ordering of molecular structures. We find two structures formed by dimeric and trimeric interactions which can contain coronene in their pores and mix in different proportions depending on the coronene concentration. The effect of the host鈥揷oronene interaction on the ordering of trimesic (TMA) and benzene鈥搕ribenzoic (BTB) acids is also studied using the three-state Bell鈥揕avis model. We demonstrate that the interaction with coronene might induce the coexistence of a coronene-filled honeycomb phase and a coronene-free superflower phase in the TMA molecular system. We also predict that this interaction might induce the occurrence of a superflower phase in the system of BTB molecules.