An Au2S network model for exploring the structural origin, evolution, and two-electron (2e-) reduction growth mechanism of Aun(SR)m clusters

An Au2S network model was proposed to study the structural origin, evolution, and formation mechanism of the Au-n(SR)(m) clusters containing quasi-face-centered-cubic (fcc) cores. The Au-S framework structures of 20 quasi-fcc gold clusters had been determined from the Au2S network. Based on the Au2S network, some new quasi-fcc clusters, such as 8e(-) clusters Au-24(SR)(16), Au-26(SR)(18), Au-26(SR)(19)(-), Au-29(SR)(21), Au-30(SR)(22), and Au-32(SR)(24), and a class of Au24+8n(SR)(20+4n) (n = 1, 2, 3, ...) clusters were predicted. Furthermore, by studying the evolution of Au-S frameworks, it was possible to construct molecular-like reaction equations to account for the formation mechanism of quasi-fcc gold clusters, which indicated that the formation of quasi-fcc gold clusters can be understood from the stepwise 2e(-)-reduction cluster growth pathways. The present studies showed that the Au2S network model provided a parental Au-S network for exploring the structural evolution of the quasi-fcc Au-n(SR)(m) clusters. Moreover, it was possible to study the formation pathways of the Au-n(SR)(m) clusters by studying the evolution of their Au-S frameworks. Published under an exclusive license by AIP Publishing.

Automated summary

The proposed Au2S network model allows for the study of the structural evolution and formation mechanism of quasi-face-centered-cubic gold clusters, predicting new clusters and understanding their formation pathways through the evolution of their Au-S frameworks.