Modeling the self-assembly of nano objects: Applications to supramolecular organic monolayers adsorbed on metal surfaces

We present here the implementation of a code developed for the simulation of the self-assembly of nano objects (SANO). The code has the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It consists in a two-dimensional grand canonical Monte Carlo (GCMC) approach developed to perform atomistic simulations of thousands of large organic molecules self-assembling on metal surfaces. By computing adsorption isotherms at room temperature and spanning over the characteristic submicrometric scales, we confront the robustness of the approach with three different well-known systems: ZnPcCl ₈ on Ag(111), CuPcF₁₆ on Au(111), and PTBC on Ag(111). We retrieve respectively their square, oblique, and hexagonal supramolecular tilling. The code incorporates generalized force fields to describe the molecular interactions, which provides transferability to many organic building blocks and metal surfaces. Ultimately, the method is versatile and can be an interesting multiscale approach if one aims to bridge quantum level calculations to the experimental scales and within a treatment in temperature.