Theoretical modeling of the formation of chiral molecular patterns in self-assembled overlayers

Formation of complex ordered patterns by simple molecular building blocks adsorbed on solid substrates is an intriguing phenomenon in which small changes in the geometry and chemistry of the molecular brick can lead to entirely different 2D architectures. In this contribution we demonstrate how theoretical modeling can be effectively used to predict the morphology of adsorbed overlayers comprising cross-shaped functional molecules equipped with active interaction centers. In particular, we use the Monte Carlo lattice model to explore the effect of distribution of the centers within the probe molecule on the structure of the corresponding molecular assemblies. The simulated results show that, depending on the number and position of the active centers, the outcome of the self-assembly can be extended homochiral porous networks, molecular strings and dispersed molecular clusters. Our theoretical investigations can be helpful in custom designing methods for imparting chirality to solid surfaces via the adsorption of functional molecules.