Decoding Chemical Formula to Spatial Conformation: A Structural Study Targeting the [Au(SR)] Nanocluster.

Structural global searches employing highly efficient algorithms have been extensively applied for studying molecules and clusters. However, the code-aided spatial conformational determination of thiolated gold nanoclusters (AuNCs) has not been accomplished because of the complex structural architecture of AuNCs, especially when only the chemical formula of the cluster is known. Experiments have shown that the star [Au(SR)] cluster can transform into the [Au(SR)] cluster. However, the crystal structure of the [Au(SR)] cluster has not been experimentally determined, and theoretical structural predictions for this cluster are challenging because no template cluster presents for [Au(SR)]. Utilizing the grand unified model, this study succeeded in obtaining the structure of the [Au(SR)] cluster by using minimal computations, which was verified to be reasonable through stability analysis and experimental absorption spectrum confirmation. Although the predicted [Au(SR)] cluster has the same number of Au atoms as the [Au(SR)] cluster, the structure is considerably altered, owing to the presence of a face-centered cubic kernel. This study provides insights for decoding the chemical formulas of AuNCs to determine their spatial conformations.