Molecular self-assembly on ordered surfaces is a promising approach to develop highly ordered nanomaterials using bottom-up strategies and for surface functionalization, with applications in sensors, electronics, photovoltaics, and catalysis. Understanding the energetics of the self-assembly process is key for predicting the surface structures and their stability. The work presented here will focus on the discovery and understanding of cooperative chemical binding in self-assembled monolayers on surfaces. Cooperativity is an emergent property of a system, broadly characterized by non-additivity of chemical interactions. We will show that molecular and periodic density functional theory (DFT) calculations can be used to predict cooperativity in adlayer and ligand/adlayer binding energies that could arise from either through space or through substrate interactions. Additionally, our work using DFT showed that, single molecule solution phase and solvent free surface calculations can be combined to estimate of the thermodynamic quantities associated with surface processes in solution. Throughout these computational studies, experimental scanning tunneling microscopy (STM) images at the solution-solid interface are used as guidance for the corresponding model development.

Cooperative binding in self assembled monolayers (SAMs): A computational modeling study

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