Variation of interaction zone size for the target design of 2D supramolecular networks

In this study, we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of structures, depending on the parameters of the employed model. In particular, it has been demonstrated that even slight changes of the interaction zone and the shape of molecules can drastically alter the behavior of investigated systems. We have established the rules governing the formation of the Sierpinski triangles, Archimedean tessellation, Kagome, and ladder networks. The appearance of Sierpinski triangles is rather surprising, since a majority of papers report the formation of such structures in completely different systems. The only general rule that has been established and proved experimentally is that the so-called “V-shape” molecules are able to order into Sierpinski triangles.