Synthesis planning for atomically precise metal nanoclusters

Abstract

The rational design and synthesis of materials with tailored properties remains a long-standing goal in advanced materials science. Metal nanoclusters (MNCs), distinguished by their atomic precision and molecule-like properties—including discrete energy levels, strong photoluminescence, and high property tunability—represent promising platforms for applications spanning catalysis to biomedicine. This perspective presents a comprehensive synthesis planning framework comprising three critical stages: target design, route development, and condition optimization, systematically addressing MNC rational design and synthesis with special emphasis on thiolate-protected gold nanoclusters as exemplary systems. We first discuss design considerations for core and ligand shell engineering based on their profound influence on overall material properties. Subsequently, we examine methods and synthetic mechanisms for atomic-level tailoring of core and ligand shells to achieve target MNC synthesis. We then elucidate condition parameter tuning considerations based on their deterministic roles in reaction outcomes. While this structured approach provides a systematic methodology for MNC development, significant challenges persist owing to the high structural and synthetic complexity of MNCs. We then discuss the opportunities brought by recent advances in machine learning and high-throughput experimentation, which have demonstrated potential in addressing these challenges based on their superior computational and data analytical capabilities. We advocate for systematic adoption of this synthesis planning approach enhanced by data-driven methods, addressing inherent limitations in future development to better exploit these integrated approaches for accelerating rational MNC design and synthesis.