Abstract
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.
Highlights
Fabrication of two-dimensional materials attracts considerable attention, owing to their possibility to exhibit different features from their bulk counterparts
Let us start from the description of the binary mixture with metal atoms 2-fold smaller than the diameter of core’s segments, i.e., σm = 0.5σ
One can see the formation of a network with square symmetry with distinct imperfections in its structure
Summary
Fabrication of two-dimensional materials attracts considerable attention, owing to their possibility to exhibit different features from their bulk counterparts. This field has begun with the discovery of graphene and characterization of its properties, especially in the electronic field.[1] From this date, a variety of different two-dimensional (2D) materials have been synthesized, and two main routes have been established. The first one is a top-down approach that benefits from the general knowledge of the three-dimensional (3D) materials such as covalent or metal-organic frameworks (COFs and MOFs, respectively) and is supposed to exfoliate a layered crystal due to applied external forces to form a single layer of the smallest thickness as possible. The obtained single nanolayers have already been used as membranes for separation in both liquid and gas phases,[2] batteries,[3] molecular sieves,[4] and insulin delivery.[5]
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