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

ABSTRACT: 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 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 assig

SUBMITTER: Szabelski P 

PROVIDER: S-EPMC11858382 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature