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

• Published in: The journal of physical chemistry letters Vol. 13; no. 6; pp. 1389 - 1397
• Main Authors: Deibert, David, Khetrapal, Navneet Singh, Zeng, Xiao Cheng
• Format: Journal Article
• Language: English
• Published: American Chemical Society 17-02-2022
• Subjects: Physical Insights into Materials and Molecular Properties
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/acs.jpclett.1c04177

Large-sized gold Au n – 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 n – 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 Au66 –.