Structure of the thiolated Au₁₃₀ cluster

The structure of the recently discovered Au₁₃₀-thiolate and -dithiolate clusters is explored in a combined experiment-Theory approach. Rapid electron diffraction in scanning/transmission electron microscopy (STEM) enables atomic-resolution imaging of the gold core and the comparison with density functional theory (DFT)-optimized realistic structure models. The results are consistent with a 105-atom truncated-decahedral core protected by 25 short staple motifs, incorporating disulfide bridges linking the dithiolate ligands. The optimized structure also accounts, via time-dependent DFT (TD-DFT) simulation, for the distinctive optical absorption spectrum, and rationalizes the special stability underlying the selective formation of the Au₁₃₀ cluster in high yield. The structure is distinct from, yet shares some features with, each of the known Au₁₀₂ and Au₁₄₄/Au₁₄₆ systems.