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Is it possible to replace all the thiolates in a thiolated gold nanocluster with halogens while still maintaining the geometry and the electronic structure? In this work, we show from density functional theory that such halogen analogs of thiolated gold nanoclusters are highly likely. Using Au25X18− as an example, where X = F, Cl, Br, or I replaces –SR, we find that Au25Cl18− demonstrates a high similarity to Au25(SR)18− by showing Au–Cl distances, Cl–Au–Cl angles, band gap, and frontier orbitals similar to those in Au25(SR)18−. DFT-based global minimization also indicates the energetic preference of staple formation for the Au25Cl18− cluster. The similarity between Aum(SR)n and AumXn could be exploited to make viable AumXn clusters and to predict structures for Aum(SR)n.
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