Issue 47, 2020

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

Abstract

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.

Graphical abstract: The geometric and electronic structures of a Ag13Cu10(SAdm)12X3 nanocluster

Supplementary files

Article information

Article type
Communication
Submitted
20 Oct 2020
Accepted
12 Nov 2020
First published
16 Nov 2020

Dalton Trans., 2020,49, 17164-17168

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

Y. Bao, X. Wu, H. Gao, M. Zhou, S. Chen, S. Jin, H. Yu and M. Zhu, Dalton Trans., 2020, 49, 17164 DOI: 10.1039/D0DT03638B

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