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 clus...
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