The geometric and electronic structures of a Ag13Cu10(SAdm)12X3 nanocluster.

Herein, we report the synthesis and total structure of a Cu-rich alloy nanocluster protected by twelve adamantanethiolate ligands, i.e., [Ag13Cu10(SAdm)12]X3 (–SAdm = SC10H15, 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 [Ag13Cu10(SAdm)12]X3 consisted of an icosahedral Ag13 core, covered by a cage-like shell of Cu10(SAdm)12. 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 [Ag13Cu10(SMe)12]3+ and its monometallic analog [Ag23(SMe)12]3+. This work will deepen the understanding of core–shell Ag–Cu alloy nanoclusters. [ABSTRACT FROM AUTHOR]