A bimetallic Ag₁₅Cu₁₂(S-c-C₆H₁₁)₁₈(CH₃COO)₃ nanocluster featuring an irregular Ag₁₂ kernel

Here, we report the synthesis and atomic structure of a Ag₁₅Cu₁₂(SR)₁₈(CH₃COO)₃·(C₆H₁₄) nanocluster (Ag₁₅Cu₁₂ for short, SR denotes cyclohexanethiol), confirmed by single-crystal X-ray diffraction (SC-XRD), electrospray ionization mass spectrometry (ESI-MS), X-ray photoelectron spectroscopy (XPS) and thermogravimetric analysis (TGA). X-ray crystallographic analysis revealed that Ag₁₅Cu₁₂ consisted of an irregular Ag₁₂ core, stabilized by the Ag₃Cu₁₂(SR)₁₈(CH₃COO)₃ shell. The shell consisted of two nearly planar Cu₃(SR)₆ moieties, three monomeric [-SR-Ag-SR-] units and three Cu₂(CH₃COO) staples. Furthermore, time-dependent density functional theory (TD-DFT) simulation was performed to interpret the optical absorption features of Ag₁₅Cu₁₂. Overall, this work will broaden and deepen the understanding of Ag-Cu alloy nanoclusters.