A ten-electron (10e) thiolate-protected Au29(SR)19 cluster: structure prediction and a ‘gold-atom insertion, thiolate-group elimination’ mechanism
Yong
Pei 
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Abstract
The atomic structure of a ten-electron (10e) thiolate-protected gold cluster, denoted as Au29(SR)19, was theoretically predicted. Based on the prediction of the atomic structure of the 10e Au29(SR)19 cluster, we proposed a novel ‘gold-atom insertion, thiolate-group elimination’ mechanism to understand the structural evolution of the face-centered-cubic (fcc) thiolate-protected gold clusters. The key step of structural evolution from Au28(SR)20 to Au29(SR)19 and then to the Au30(SR)18 cluster, i.e. the growth of triangle-Au3 units in the gold cores, is understood from the first insertion of an exterior Au(0) atom into the ligand shell and then cleavage of μ3-SR groups.
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