Abstract
The structure of the thiolated Au187 cluster has been elucidated by density functional theory calculations. The structural model comprises a Marks-decahedral Au153 core protected with 34 monomer motifs. The predicted structure accomplished in this study is in good agreement with the experimental X-ray diffraction pattern. It is noteworthy that the used methodology represents an advance in the prediction of the molecular structure of thiolated gold clusters constituted by hundreds of gold atoms.
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