The geometric and electronic structures of a AgCu(SAdm)X nanocluster.

Herein, we report the synthesis and total structure of a Cu-rich alloy nanocluster protected by twelve adamantanethiolate ligands, i.e., [AgCu(SAdm)]X (-SAdm = SCH, X = counterion), which was confirmed by single-crystal X-ray structure determination and electrospray ionization mass spectrometry (ESI-MS). X-ray crystallographic analysis indicated that [AgCu(SAdm)]X consisted of an icosahedral Ag core, covered by a cage-like shell of Cu(SAdm). Furthermore, density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations on the geometric and electronic structures and KS orbitals and UV-vis spectroscopy were performed on the model [AgCu(SMe)] and its monometallic analog [Ag(SMe)]. This work will deepen the understanding of core-shell Ag-Cu alloy nanoclusters.