Ring Model for Understanding How Interfacial Interaction Dictates the Structures of Protection Motifs and Gold Cores in Thiolate-Protected Gold Nanoclusters

Understanding the effect of interfacial interactions between protection motifs and gold cores on stabilities thiolate-protected nanoclusters is still a challenging task. Based analyses 95 experimentally crystallized theoretically predicted nanoclusters, we present ring model to offer deeper insight into for this class nanoclusters. In model, all can be generically viewed as fusion or interlocking several [Aum(SR)n] (m = 4-8, 10, 12 0 ? n m) rings. Guided by grand unified new Au42(SR)26 isomer predicted, whose total energy lower than those two previously isomers. The offers mechanistic understanding ligands practical guidance predicting future experimental synthesis confirmation.