TY - JOUR
T1 - How O2-Binding Affects Structural Evolution of Medium Even-Sized Gold Clusters Aun-(n = 20-34)
AU - Khetrapal, Navneet Singh
AU - Deibert, David
AU - Pal, Rhitankar
AU - Cheung, Ling Fung
AU - Wang, Lai Sheng
AU - Zeng, Xiao Cheng
N1 - Publisher Copyright:
© 2021 American Chemical Society.
PY - 2021/4/15
Y1 - 2021/4/15
N2 - We report the first joint anion photoelectron spectroscopy and theoretical study on how O2-binding affects the structures of medium even-sized gold clusters, Aun- (n = 20-34), a special size region that entails a variety of distinct structures. Under the temperature conditions in the current photoelectron spectroscopy experiment, O2-bound gold clusters were observed only for n = 22-24 and 34. Nevertheless, O2 binding with the clusters in the size range of n = 20-34 can be still predicted based on the obtained global-minimum structures. Consequently, a series of structural transitions, from the pyramidal to fused-planar to core-shell structures, are either identified or predicted for the AunO2- clusters, where the O2-binding is in either superoxo or peroxo fashion. The identified global-minimum structures of AunO2- (n = 20-34) also allow us to gain improved understanding of why the clusters Aun- (n = 26-32) are less reactive with O2 in comparison to others.
AB - We report the first joint anion photoelectron spectroscopy and theoretical study on how O2-binding affects the structures of medium even-sized gold clusters, Aun- (n = 20-34), a special size region that entails a variety of distinct structures. Under the temperature conditions in the current photoelectron spectroscopy experiment, O2-bound gold clusters were observed only for n = 22-24 and 34. Nevertheless, O2 binding with the clusters in the size range of n = 20-34 can be still predicted based on the obtained global-minimum structures. Consequently, a series of structural transitions, from the pyramidal to fused-planar to core-shell structures, are either identified or predicted for the AunO2- clusters, where the O2-binding is in either superoxo or peroxo fashion. The identified global-minimum structures of AunO2- (n = 20-34) also allow us to gain improved understanding of why the clusters Aun- (n = 26-32) are less reactive with O2 in comparison to others.
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U2 - 10.1021/acs.jpclett.1c00546
DO - 10.1021/acs.jpclett.1c00546
M3 - Article
C2 - 33819049
AN - SCOPUS:85104369162
SN - 1948-7185
VL - 12
SP - 3560
EP - 3570
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 14
ER -