Deriving molecular bonding from macromolecular self-assembly

TL;DR

This paper presents a combined empirical and modeling approach to determine molecular bonding in self-assembled macromolecular structures on surfaces, using STM images and lattice Monte Carlo simulations.

Contribution

It introduces a novel method integrating experimental STM data with simulations to derive bonding morphologies in macromolecular assemblies.

Findings

Identified bonding morphologies from STM images.

Distinguished between cohesive and adhesive interactions.

Validated the approach with multiple molecular systems.

Abstract

Macromolecules can form regular structures on inert surfaces. We have developed a combined empirical and modeling approach to derive the bonding. From experimental scanning tunneling microscopy (STM) images of structures formed on Au(111) by melamine, by PTCDA, and by a 2:3 mixture of the two, we determine the molecular bonding morphologies. Within these bonding morphologies and recognizing the distinction between cohesive and adhesive molecular interactions we simultaneously simulated different molecular structures using a lattice Monte Carlo method. Within these bonding morphologies there is a distinction between cohesive and adhesive molecular interactions. We have simulated different molecular structures using a lattice Monte Carlo method.