Proposed Structural Model for Chiral Au 40 (SC 2 H 4 Ph) 24 Nanoclusters.

The structural configuration of thiolate-protected gold nanoclusters plays a pivotal role in elucidating the correlation between their structure and properties, comprehending their stability, and guiding experimental synthesis. In this study, utilizing the grand unified model and the ring model, we employed an innovative strategy of fusing triangular Au 3 and tetrahedral Au 4 elementary blocks by sharing a gold atom to design the gold core, predicting the structure of the Au 40 (SR) 24 nanoclusters. Density functional theory calculations indicate that with the protective ligands simplified to methyl groups the energy of the predicted Au 40 (SR) 24 is 0.45 eV lower than that of the experimentally reported Au 40 ( o -MBT) 24 nanoclusters, implying its substantial stability. Furthermore, the calculated UV absorption spectrum and circular dichroism spectrum of predicted Au 40 (SR) 24 are consistent with the experimental results of Au 40 (SC 2 H 4 Ph) 24 nanoclusters, suggesting that the predicted structure is a likely candidate for the structure of Au 40 (SC 2 H 4 Ph) 24 nanoclusters.