Th estructure and properties of thiolate-stabilized gold nanoclusters, refer to Aun(SR)m, received great research interests.1The thiolate-stabilized gold nanoclusters show magic-stable sizes in solution synthesis. However, for a long time, the determination of the atomic structures of these nanoclusters was a grand challenge for both experiment and theory. In this talk, I would to like to introduce our recent theoretical works about the structural predictions, optical absorption spectra, dissociation mechanism in mass spectrum (MS) and structure-electronic structure relationships of the thiolate-stabilized gold nanoclustersat smaller size.2-9Based on the proposed genetic structure rule of the Aun(SR)mclusters, we designed a simple method to avoid the complicated ligand shell in structural search of the most stable cluster structures. Using this method, we have successfully predicted a lot of cluster structures and many of theoretical predictions have been proven by experimental XRD results. Moreover, a genetic structural evolution rule and the structure-electronic structure relationships of the thiolate-stabilized gold clusters is summarized.
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