Structural characterization of Co-doped Pdn (n=1–12) clusters: First-principles calculations
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The structure of Co-doped Pdn (n=1–12) clusters is investigated using density functional theory (DFT) global optimization based on simulated annealing. The earlier putative global minimum of Pd12Co is now confirmed to be an icosahedron (Ih) with the Co atom in the center site, while unexpectedly cage structures are found for Pd9−11Co clusters, which are different than the icosahedral fragments. The results show, that doping with a Co atom increases the stability of Pdn clusters and enhances their magnetic moment in the range of 1–3 μB. Ferromagnetic (FM) ordering between the Co atom and the Pdn host are energetically favored. © 2018
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DFT; Palladium-cobalt; PdnCo clusters Atoms; Binary alloys; Calculations; Cobalt; Density functional theory; Global optimization; Magnetic moments; Palladium alloys; Simulated annealing; Cage structures; Co-doped; First-principles calculation; Global minima; PdnCo clusters; Structural characterization; Cobalt alloys
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