Hydride-Doped Gold Superatom (Au9H)2+: Synthesis, Structure, and Transformation.

Doping of a hydride (H-) into an oblate-shaped gold cluster [Au9(PPh3)8]3+ was observed for the first time by mass spectrometry and NMR spectroscopy. Density functional theory calculations for the product [Au9H(PPh3)8]2+ demonstrated that the (Au9H)2+ core can be viewed as a nearly spherical superatom with a closed electronic shell. The hydride-doped superatom (Au9H)2+ was successfully converted to the well-known superatom Au113+, providing a new atomically precise synthesis of Au clusters via a bottom-up approach.