OXYGEN-CHEMISORPTION EFFECTS ON THE SPATIAL ATOMIC DISTRIBUTION OF CUNI, CUPD AND NIPT NANOSTRUCTURES

The spatial atomic distribution in cubo-octahedral CuNi, CuPd, and NiP t clusters with a total number of atoms, N = 147, in the presence of c hemisorbed oxygen, is studied. The equilibrium atomic configuration is obtained by calculating the free energy within the regular solution m odel and by assuming that the surface of the cluster is covered by oxy gen atoms. Depending on the interaction between oxygen and the cluster components, the atomic distribution in the cluster can be completely modified as compared to the case of clusters with a clean surface. We present result for the temperature dependence of the concentration at the different shells around the central atom.