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

Doping of a hydride (H – ) into an oblate-shaped gold cluster [Au 9 (PPh 3 ) 8 ] 3+ was observed for the first time by mass spectrometry and NMR spectroscopy. Density functional theory calculations for the product [Au 9 H(PPh 3 ) 8 ] 2+ demonstrated that the (Au 9 H) 2+ core can be viewed as a nearly spherical superatom with a closed electronic shell. The hydride-doped superatom (Au 9 H) 2+ was successfully converted to the well-known superatom Au 11 3+, providing a new atomically precise synthesis of Au clusters via a bottom-up approach.