Cauê Souza and Felipe Fantuzzi discuss their refined atomistic model of functionalised self-assembled monolayers on gold in an interview with Scilight.
The work of Cauê P. Souza and Dr Felipe Fantuzzi on the atomistic modelling of self-assembled monolayers (SAMs) was recently featured in Scilight, AIP Publishing’s platform that highlights significant advances across the physical sciences. The interview accompanies their paper, “A refined atomistic model of functionalised self-assembled monolayers on gold: Assessment of force field parameters”, published in the Journal of Chemical Physics.
Because of their ability to organise spontaneously into ultrathin, ordered layers on metal surfaces, SAMs play a central role in the design of materials for electronics, sensors, and catalysis. Yet despite nearly eight decades of research, their microscopic structure and stability have remained difficult to predict with precision. The study by Souza and Fantuzzi, in collaboration with Alexey V. Verkhovtsev, Nigel J. Mason, and Andrey V. Solov’yov, introduces a computational framework capable of accurately reproducing these nanoscale arrangements and explaining how force-field parameters influence molecular packing on gold surfaces.
“Self-assembled monolayers organise themselves into incredibly precise patterns — almost like molecular mosaics — just by dipping a surface into a solution,” said Fantuzzi. “They’re easy to make, but their properties are surprisingly complex and still not fully understood after nearly 80 years of study.”
Souza added that the model not only reproduces experimental observations but also helps reveal the interplay of molecular and surface interactions that govern SAM formation. “This means we’re not just creating a simulation tool — we’re advancing the fundamental understanding of how SAMs behave,” he said.
The authors were initially motivated by the challenge of simulating light-assisted nanofabrication processes involving SAMs — particularly photo-assisted chemical vapour deposition, which enables metal deposition at room temperature. However, the implications of their model extend far beyond that context, providing a foundation for studying more complex systems and supporting the design of advanced technologies such as chemical detectors, flexible electronics, and medical devices.
The Scilight article, written by Ben Ikenson, can be accessed here, while the original research paper is available in the Journal of Chemical Physics via https://doi.org/10.1063/5.0274290..