Abstract
The equilibrium shape of bimetallic nanostructures in the presence or absence of chemisorbed species is studied. It is found that chemisorption may induce a structural change from icosahedral to cubo-octahedral structure. The equilibrium atomic configuration for each one of the structures is obtained by calculating the free energy within the regular solution model and by assuming that the surface of the cluster is covered by chemisorbed atoms. Depending on the interaction between the chemisorbed species and the cluster components, the atomic distribution and the structure of the cluster can be completely modified as compared to the case of clusters with a clean surface. This model is applied to the chemisorption of H and O on CuPd clusters.
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