Figure 5.

Core structures of Pd₆₂Au₁₃₉ homotops with different number of surface Pd atoms: (a) [Pd₆₀Au₁₉], (b) [Pd₅₆Au₂₃] and (c) [Pd₅₄Au₂₅]. The left column presents the complete core structures while the right column shows only Au atoms of the core for a clear view of the atomic ordering. The outer shells of the homotops (not shown) contain two (a), six (b), and eight Pd1 monomers (c). Relative energies of the homotops (in eV) obtained by DFT and TOP (in parenthesis) approaches are also presented.