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

TL;DR

The paper introduces SANO, a computational code that predicts molecular self-assembly on metal surfaces using atomistic simulations, validated on three different organic-metal systems.

Contribution

The SANO code employs a 2D GCMC approach with generalized force fields, enabling accurate predictions of supramolecular patterns on various metal substrates.

Findings

Successfully predicted square, oblique, and hexagonal tilings.

Validated robustness across three different organic-metal systems.

Demonstrated transferability to various organic molecules and metal surfaces.

Abstract

The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates 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. Computing adsorption isotherms at room temperature and spanning over the characteristic sub-micrometric scales, we confront the robustness of the approach with three different well-known systems: ZnPcCl8 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 and versatility to many organic building blocks and metal surfaces.