| Sumario: | We have developed a new genetic algorithm approach to search for the global lowest-energy structures of ligand-protected metal clusters. In combination with density functional theory, our genetic algorithm simulations show that the ground state of [Ag(DMSA)]¯ has eight instead of four Ag-S bonds and has a much lower energy than the structure based on the [Ag(SR)] cluster with a quasi-twodimensional Ag core. The simulated X-ray diffraction pattern of the [Ag(DMSA)]¯ cluster is in good agreement with the experimental result. Our calculations for the [Ag(SR)]¯ and [Ag(DMSA)]¯ clusters reveal for the first time that -RS-Ag-RScan be a stable motif in thiolate-protected Ag clusters. In addition, the lowest-energy structures of [AgS]¯, [AgS]¯, and [AgS]¯ are predicted.
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