Theoretical Modeling of the Structure Formation in Adsorbed Overlayers Comprising Molecular Building Blocks with Different Symmetries

Theoretical Modeling of the Structure Formation in Adsorbed Overlayers Comprising Molecular Building Blocks with Different Symmetries

Blog Article

Controlling the geometry and functionality of multi-component self-assembled superstructures on surfaces is a complex task that requires numerous experimental tests.In this contribution, we demonstrate how computer modeling can be utilized to preselect functional tectons capable of forming low-dimensional architectures with tailored features.To this end, coarse-grained Monte Carlo simulations were conducted for simply southern cat shirt a mixture of tripod and tetrapod units, each equipped with discrete centers for short-range directional interactions, and adsorbed onto a (111) crystalline substrate.

The calculations conducted for various isomers of the tetrapod molecule revealed qualitatively distinct self-assembly scenarios, including mixing and segregation, depending on the directionality of interactions assigned to this tecton.The resulting superstructures were classified, and their formation was monitored using temperature-dependent metrics, such as coordination functions.The findings of this study contribute to a better understanding of the on-surface self-assembly of molecules opi the color that keeps on giving with differing symmetries and can aid in the design of bicomponent overlayers for specific applications.