American Chemical Society
jz1c00544_si_001.pdf (9.97 MB)

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

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journal contribution
posted on 2021-03-18, 14:05 authored by Wenhua Han, Pengye Liu, Mengke Zheng, Xiao Cheng Zeng, Wen Wu Xu
Understanding the effect of interfacial interactions between the protection motifs and gold cores on the stabilities of thiolate-protected gold nanoclusters is still a challenging task. Based on analyses of 95 experimentally crystallized and theoretically predicted thiolate-protected gold nanoclusters, we present a ring model to offer a deeper insight into the interfacial interactions for this class of nanoclusters. In the ring model, all the gold nanoclusters can be generically viewed as a fusion or interlocking of several [Aum(SR)n] (m = 4–8, 10, and 12 and 0 ≤ nm) rings. Guided by the ring model and the grand unified model, a new Au42(SR)26 isomer is predicted, whose total energy is lower than those of two previously crystallized isomers. The ring model offers a mechanistic understanding of the interactions between the protection ligands and gold cores and practical guidance on predicting new gold nanoclusters for future experimental synthesis and confirmation.