Structural characterization of Co-doped Pdn (n=1–12) clusters: First-principles calculations

Abstract The structure of Co-doped Pd n ( n = 1 – 12 ) clusters is investigated using density functional theory (DFT) global optimization based on simulated annealing. The earlier putative global minimum of Pd 12 Co is now confirmed to be an icosahedron (I h ) with the Co atom in the center site, while unexpectedly cage structures are found for Pd 9−11 Co clusters, which are different than the icosahedral fragments. The results show, that doping with a Co atom increases the stability of Pd n clusters and enhances their magnetic moment in the range of 1–3  μ B . Ferromagnetic (FM) ordering between the Co atom and the Pd n host are energetically favored.