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• W2573367211 abstract "A systematic investigation is performed on structural transformations in small neutral gold clusters (Au3–Au12) induced by O2 adsorption, with the use of the fully automated reaction path search techniques, i.e., anharmonic downward distortion following (ADDF) and artificial force induced reaction (AFIR) methods, implemented in the global reaction route mapping (GRRM) program. For each size of Au cluster, the most stable structure, low-energy isomers, and a network of isomerization pathways are determined. The located Aun–O2 adsorption forms can be classified into two groups: η1-AunO2, where only one oxygen atom is adsorbed on Aun, and η2-AunO2, where both oxygen atoms are adsorbed on Aun in a bridged manner. These two adsorption forms can be transformed to each other with a low barrier. The isomerization pathways of gold clusters upon O2 adsorption are compared with those obtained for the pure gold clusters without O2. It is demonstrated that O2 adsorption promotes structural transformations in gold clusters considerably by lowering the isomerization barriers. The presence of the unpaired electron is a necessary condition for O2 adsorption in the η1-AunO2 form, as well as the subsequent cluster isomerization and the O–O bond activation. These conclusions are consistent with the recent experimental results by Fielicke et al." @default.
• W2573367211 created "2017-01-26" @default.
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• W2573367211 date "2017-01-30" @default.
• W2573367211 modified "2023-10-18" @default.
• W2573367211 title "Isomerization in Gold Clusters upon O₂ Adsorption" @default.
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• W2573367211 doi "https://doi.org/10.1021/acs.jpcc.6b09919" @default.
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