A bimetallic Ag 15 Cu 12 (S- c -C 6 H 11 ) 18 (CH 3 COO) 3 nanocluster featuring an irregular Ag 12 kernel.

Here, we report the synthesis and atomic structure of a Ag 15 Cu 12 (SR) 18 (CH 3 COO) 3 ·(C 6 H 14 ) nanocluster (Ag 15 Cu 12 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 Ag 15 Cu 12 consisted of an irregular Ag 12 core, stabilized by the Ag 3 Cu 12 (SR) 18 (CH 3 COO) 3 shell. The shell consisted of two nearly planar Cu 3 (SR) 6 moieties, three monomeric [-SR-Ag-SR-] units and three Cu 2 (CH 3 COO) staples. Furthermore, time-dependent density functional theory (TD-DFT) simulation was performed to interpret the optical absorption features of Ag 15 Cu 12 . Overall, this work will broaden and deepen the understanding of Ag-Cu alloy nanoclusters.