The geometric and electronic structures of a Ag13Cu10(SAdm)12X3 nanocluster
The geometric and electronic structures of a Ag13Cu10(SAdm)12X3 nanocluster
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Ag13Cu10(SAdm)(12)X-3 纳米团簇的几何结构和电子结构
DOI：
10.1039/d0dt03638b
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发表时间：
2020-12-21
影响因子：
4
通讯作者：
Zhu, Manzhou
中科院分区：
文献类型：
--
作者：
Bao, Yizheng;Wu, Xiaohang;Zhu, Manzhou
在此，我们报道了由十二个金刚烷硫醇盐配体保护的富铜合金纳米簇的合成和总结构，即，[Ag 13 Cu 10（SAdm）（12）]X-3（-SAdm = SC 10 H15，X =反式），通过单晶X射线结构测定和电喷雾电离质谱（ESI-MS）确认。X射线晶体学分析表明[Ag 13 Cu 10（SAdm）（12）]X-3由二十面体Ag-13核组成，被Cu-10（SAdm）（12）的笼状壳覆盖。对模型[Ag 13 Cu 10（SMe）（12）]（3+）及其单金属类似物[Ag-23（SMe）（12）]（3+）进行了密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）的几何结构、电子结构、KS轨道和紫外-可见光谱计算。这一工作将加深对核壳结构银铜合金纳米团簇的理解。
Herein, we report the synthesis and total structure of a Cu-rich alloy nanocluster protected by twelve adamantanethiolate ligands, i.e., [Ag13Cu10(SAdm)(12)]X-3 (-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)]X-3 consisted of an icosahedral Ag-13 core, covered by a cage-like shell of Cu-10(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 [Ag-23(SMe)(12)](3+). This work will deepen the understanding of core-shell Ag-Cu alloy nanoclusters.