Deibert David, Khetrapal Navneet Singh, Zeng Xiao Cheng
Department of Chemistry, University of Nebraska─Lincoln, Lincoln, Nebraska 68588, United States.
J Phys Chem Lett. 2022 Feb 17;13(6):1389-1397. doi: 10.1021/acs.jpclett.1c04177. Epub 2022 Feb 3.
Large-sized gold Au anion clusters exhibit structural characteristics drastically different from other coinage metals. Typically, coinage metal nanoclusters exhibit a 13-atom icosahedral core at the cluster size of 55. Gold clusters, contrarily, do not entail this core until the size reaches 60. Here, we investigated the robustness of the icosahedral core within the large-sized Au anion clusters. We found that the icosahedral core persists over the size of range of = 61-66. To adapt the exceptional robustness of the icosahedral core, the shells of the clusters tend to undergo notable structural deformations with polygonal defects. As the cluster size increases from 61 to 66, the core starts to become distorted at = 64 and the space between the core and shell becomes enlarged. To our knowledge, this is the first theoretical study that provides the simulated photoelectron spectra of the two largest sized gold clusters: Au and Au.
大尺寸金（Au）阴离子团簇呈现出与其他货币金属截然不同的结构特征。通常，货币金属纳米团簇在团簇尺寸为55时会呈现出一个由13个原子组成的二十面体核心。相反，金团簇直到尺寸达到60时才会出现这个核心。在此，我们研究了大尺寸金阴离子团簇中二十面体核心的稳定性。我们发现，二十面体核心在尺寸范围 = 61 - 66内持续存在。为了适应二十面体核心的异常稳定性，团簇的壳层往往会发生带有多边形缺陷的显著结构变形。随着团簇尺寸从61增加到66，核心在 = 64时开始变形，核心与壳层之间的空间也会增大。据我们所知，这是第一项提供两种最大尺寸金团簇：Au和Au的模拟光电子能谱的理论研究。
