Magic polyicosahedral core-shell clusters

A family of magic Ag-Ni and Ag-Cu nanoclusters, which are characterized by the common structural properties of being perfect core-shell clusters and polyicosahedra (pIh), was analyzed. It was shown that perfect core-shell clusters have all Ag atoms on the surface and all Ni or Cu atoms inside, so that the Ag shell is of monoatomic thickness. It was demonstrated that the family of core-shell clusters has remarkable stability also from energetic and thermodynamic point of view. The results show that the interplay of the core-shell chemical ordering with the polyicosahedral structural arrangement gives high-symmetry clusters of remarkable structural, thermodynamic and electronic stability.