Prospects and challenges for computer simulations of monolayer-protected metal clusters

Precise knowledge of chemical composition and atomic structure of functional nanosized systems, such as metal clusters stabilized by an organic molecular layer, allows for detailed computational work to investigate structure-property relations. Here, we discuss selected recent examples of computational work that has advanced understanding of how these clusters work in catalysis, how they interact with biological systems, and how they can make self-assembled, macroscopic materials. A growing challenge is to develop effective new simulation methods that take into account the cluster-environment interactions. These new hybrid methods are likely to contain components from electronic structure theory combined with machine learning algorithms for accelerated evaluations of atom-atom interactions.

Automated summary

This passage discusses how precise knowledge of the chemical composition and atomic structure of nanosized systems can be used for detailed computational work to understand structure-property relations in metal clusters. It also mentions the challenges of developing effective simulation methods to account for cluster-environment interactions, potentially using components of electronic structure theory combined with machine learning algorithms.