Total Structure Determination of Au16(S-Adm)12 and Cd1Au14(StBu)12 and Implications for the Structure of Au15(SR)13

Ultrasmall nanoclusters (e.g., Au15(SR)13) are crucial in not only real applications such as bioapplication but also in understanding the structure transition from gold complexes to gold nanoclusters. However, the determination of these transition-sized gold nanoclusters has long been a major challenge. In this work, two new nanoclusters in the transition regime, including the thus far smallest thiolated alloy nanocluster Cd1Au14(StBu)12 and the homogold nanocluster Au16(S-Adm)12, are obtained and their atomic structures are fully determined by single crystal X-ray diffraction. Moreover, based on the structures of Cd1Au14(SR)12 and Au16(SR)12, we perform DFT calculations to predict the structure of the “transformation” nanocluster, Au15 (Au15(SR)12– and Au15(SR)13). Overall, this work bridges the gaps between gold complexes and nanoclusters.