Self-isomerization of nearly planar superatoms formed by actinide embedded gold clusters.

Zheng LiuYang GaoFamin YuZhonghua LiuJiarui LiRui-Qin ZhangYan XueZhigang Wang

Published in: Physical chemistry chemical physics : PCCP (2023)

First-principles calculations show a self-isomerization process of the nearly planar superatom, in which the maximum energy difference between different extreme points is below 0.1 eV and a crossing between singlet and triplet states is also involved. Further UV-Vis spectra reveal a correlation between the spectra and structures caused by self-isomerization.

Keyphrases

density functional theory
molecular dynamics
energy transfer
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