The atomic structure of a ten-electron (10e) thiolate-protected gold cluster, denoted as Au(SR), was theoretically predicted. Based on the prediction of the atomic structure of the 10e Au(SR) 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 Au(SR) to Au(SR) and then to the Au(SR) cluster, i.e. the growth of triangle-Au 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 μ-SR groups.
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