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Updated: Oct 29, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
An Au2S network model for exploring the structural origin, evolution, and two-electron (2e-) reduction growth
Pu Wang1, Jiao Peng1, Yong Pei1
1Department of Chemistry, Key Laboratory for Green Organic Synthesis and Application of Hunan Province, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105, China.
Abstract:
An Au2S network model was proposed to study the structural origin, evolution, and formation mechanism of the Aun(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 Au24(SR)16, Au26(SR)18, Au26(SR)19 -, Au29(SR)21, Au30(SR)22, and Au32(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 Aun(SR)m clusters. Moreover, it was possible to study the formation pathways of the Aun(SR)m clusters by studying the evolution of their Au-S frameworks.
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