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The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates theability to predict the molecular self-assembly of different structural motifsby tuning the molecular building blocks as well as the metallic substrate. Itconsists in a two-dimensional Grand Canonical Monte-Carlo (GCMC) approachdeveloped to perform atomistic simulations of thousands of large organicmolecules self-assembling on metal surfaces. Computing adsorption isotherms atroom temperature and spanning over the characteristic sub-micrometric scales,we confront the robustness of the approach with three different well-knownsystems: ZnPcCl8 on Ag(111), CuPcF16 on Au(111) and PTBC on Ag(111). Weretrieve respectively their square, oblique and hexagonal supramoleculartilling. The code incorporates generalized force fields to describe themolecular interactions, which provides transferability and versatility to manyorganic building blocks and metal surfaces.

The Self-Assembly of Nano-Objects Code: Applications to supramolecular organic monolayers adsorbed on metal surfaces