Ag ₁₀ Cu ₁₆ nanoclusters with triple-ligand protection: total structure and electronic structure analysis

Illustrating the molecular structure of metal nanoclusters with the protection of multiple ligands is a prerequisite to understand structure-property relationships of nano or bulk materials with hybrid interfaces. Reported herein is the synthesis, total structure and electronic structure analysis of a new Ag/Cu alloy nanocluster with triple-ligand protection. The cluster with the formula of Ag10Cu16(C8H9S)16(PPh3)4(CF3CO2)8 has been attained in one-pot in a simple way. X-ray single crystal analysis displays its unique metal framework and more importantly rich interface structures. The ligands of phosphine, thioate and carboxylic acid are coordinated to the surface of the cluster in distinctive modes. The electronic structure of the cluster has been revealed by density functional theory, showing that it is a 2-electron superatom with jellium configurations of 1S2. In good accordance with the closure of the geometric and electronic structures, the cluster exhibits moderate stability, which makes it a candidate for further application in many fields.