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.