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.