Coarse-Grained Modeling of On-Surface Self-Assembly of Mixtures Comprising Di-Substituted Polyphenyl-Like Compounds and Metal Atoms of Different Sizes

[Image: see text] We use coarse-grained molecular dynamics simulations to investigate the phase behavior of binary mixtures of di-substituted polyphenyl-like compounds and metal atoms of different sizes. We have estimated the possible on-surface behavior that could be useful for the target design of particular ordered networks. We have found that due to the variation of system conditions, we can observe the formation of the parallel, square, and triangular networks, Archimedean tessellation, and “spaghetti wires.” All of these structures have been characterized by various order parameters.