Fundamental Research and Functional Applications of Nanoclusters

Atomically precise nanoclusters represent a unique class of matter bridging the gap between discrete atoms and bulk materials. Characterized by their well-defined molecular formulas and geometric structures, these species exhibit striking quantum size effects and "superatomic" behaviors that are not observed in their macroscopic counterparts. In recent years, the ability to tailor the electronic structure of ligand-protected metal and semiconductor clusters has opened new frontiers in chemistry and materials science. Understanding the evolution of bonding, magnetism, and optical properties at the sub-nanometer scale is essential for unlocking the potential of these materials. As researchers gain finer control over atomic composition and interfacial engineering, nanoclusters are transitioning from laboratory curiosities to functional building blocks for the next generation of nanotechnology.The primary objective of this Research Topic is to consolidate recent experimental and theoretical advances in the manipulation of nanocluster properties to solve critical challenges in energy and electronics. While synthesis techniques have matured, precisely regulating the dynamics of energy conversion and charge transport remains a complex hurdle. This collection aims to address how specific structural motifs—such as doping, alloying, and ligand shell engineering—influence catalytic efficiency and the stability of single-cluster devices. We seek to highlight integrated approaches that combine high-level computational modeling with advanced spectroscopic characterization. By exploring the synergy between electronic structure and functional performance, this topic intends to provide a roadmap for designing "materials-by-design" that can drive innovations in photocatalysis, sensing, and quantum information processing.We invite contributions that explore the fundamental physics and practical applications of atomically precise nanoclusters. We are particularly interested in manuscripts that address the following themes:• Electronic Structure and Theory: First-principles studies of bonding, spin isomerism, and superatomic orbitals.• Energy Conversion: Applications in electrocatalysis, photocatalytic water splitting, and CO₂ reduction.• Single-Cluster Devices: Design and characterization of molecular switches, transistors, and interfacial charge dynamics.• Synthesis and Assembly: Novel protocols for ligand-protected clusters and their hierarchical assembly into functional superstructures.We welcome various article types, including Original Research, Reviews, Mini-Reviews, and Perspectives. Manuscripts that bridge the gap between theoretical prediction and experimental validation are highly encouraged. Topic editors: Wei Pei, Nanshu Liu, Qiuying Du, Yan Zhang Source: https://www.frontiersin.org/research-topics/80740/fundamental-research-and-functional-applications-of-nanoclusters