Total Structure Determination of Au_(16)(S-Adm)_(12) and and Implications for the Structure of Au_(15)(SR)_(13)

摘要

Ultrasmall nanoclusters (e.g., Au_(15)(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 Cd_(1)Au_(14)(St Bu)_(12) and the homogold nanocluster Au_(16)(S-Adm)_(12), are obtained and their atomic structures are fully determined by single crystal X-ray diffraction. Moreover, based on the structures of Cd_(1)Au_(14)(SR)_(12) and Au_(16)(SR)_(12), we perform DFT calculations to predict the structure of the “transformation” nanocluster, Au_(15) (Au_(15)(SR)_(12)~(–) and Au_(15)(SR)_(13)). Overall, this work bridges the gaps between gold complexes and nanoclusters.