DFT study on stability and structure of bimetallic AumPdn (N = 38, 55, 79, N = m + n, m/n ≈ 2:1 and 5:1) clusters

► Truncated octahedron or cuboctahedron with (1 1 1) and (1 0 0) facets and edges was used as model catalyst. ► Excess energy order shows an oscillated size dependency. ► AumPdn (m/n ≈ 2:1) cluster is more stable than m/n ≈ 5:1 cluster for each size. ► Electronic properties show a sensitivity to the Au:Pd ratios and sizes.