“…Specifically, noble metal nanoclusters (NMNCs) possess some distinct physicochemical properties from their bulk counterpart, which is related to their high surface‐to‐volume ratio, large number of low‐coordinated surface atoms and discrete electronic states . NMNCs are easily surface‐functionalized, which endows them with superiority in advanced application fields like catalysis, sensors, medicine, optoelectronics, and biotechnology . Experimentalists focus on the preparation, characterization, functionalization, and applications of NMNCs, while theoreticians devote to the calculations for structural, electronic, and optical properties of NMNCs, as well as their interactions with molecules, light, electrons, and other nanostructures .…”