A brief review on gold nanoclusters: Beautiful structures and practical aspects

Abstract This brief review introduces the unique structural motifs of several small gold‐based clusters, then followed by a profound analysis of their binding mechanism with two typical antitumor drugs. At the equilibrium point, both Au 17 and Au 18 species are found to prefer the star‐like forms that have never been located for both gold and other transition metal clusters. Although the pure gold cluster tends to exist under a flat‐cage shape, a tube‐like shape composed of three Au 5 rings encapsulated with an M 2 unit inside has been identified as the global energy minima for the doubly doped counterparts (M = Mo, W). Then, we present a thorough analysis on the molecular interaction between the tetrahedral Au 20 cluster and two anti‐tumor drug molecules, that is mercaptopurine and pramipexole. Internal triggering elements including the presence of amino acids like cysteine residues and low pH of cancerous tissues that induce the drug releasing will be discussed in the last section.