TY - JOUR
T1 - Large-Sized Aun- Core-Shell Clusters (n = 61-66)
T2 - Enduring Structure of the Icosahedral Au13 Core
AU - Deibert, David
AU - Khetrapal, Navneet Singh
AU - Zeng, Xiao Cheng
N1 - Funding Information:
We thank Professor L. S. Wang for providing experimental PES spectra of gold clusters to us. The computational work was supported by University of Nebraska Holland Computing Center.
Publisher Copyright:
© 2022 American Chemical Society
PY - 2022/2/17
Y1 - 2022/2/17
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpclett.1c04177
DO - 10.1021/acs.jpclett.1c04177
M3 - Article
C2 - 35113571
AN - SCOPUS:85124258740
SN - 1948-7185
VL - 13
SP - 1389
EP - 1397
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 6
ER -