Large-Sized Aun- Core-Shell Clusters (n=61-66): Enduring Structure of the Icosahedral Au13 Core

Large-sized gold Aun- 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 Aun- anion clusters. We found that the icosahedral core persists over the size of range of n = 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 n = 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: Au65- and Au-66(-).

Automated summary

Large-sized gold anion clusters exhibit unique structural characteristics compared to other coinage metals. A 13-atom icosahedral core is typically formed in coinage metal nanoclusters at a cluster size of 55, whereas gold clusters do not acquire this core until the size reaches 60. This study investigates the robustness of the icosahedral core in large-sized gold anion clusters, revealing that the core persists in clusters with sizes ranging from 61 to 66. The shells of these clusters undergo significant structural deformations and polygonal defects to accommodate the exceptional stability of the core.