Structural, electronic, and magnetic properties of Fe Co Ni (x+y+z=13) clusters: A density-functional-theory study

摘要: Abstract The ternary alloy FexCoyNiz nanoparticles are of interest in both theoretical and experimental aspects, particularly due to the possible technological applications novel structural magnetic properties sub-nanometer region. Here we compute parameters, chemical these 13 atom nanoclusters. To best our knowledge, this is first time that such kind calculation performed for all compositions 13-atom We density-functional-theory (DFT) calculations, as implemented SIESTA code, concentrations (i.e. x , y z-values). seeds homotops built using a semi-empirical Gupta potential, conformations thereafter subject reoptimization by means code. Based on known results, focus attention just two types nanostructures: icosahedral compact biplanar. find approximately half minimum energy icosahedral, other biplanar, with most interatomic distances smaller than bulk values. binding strongest FeCo rich nanoclusters, weakest pristine Ni13. However, set highly stable structures, layer-like ordering, were found close Ni-rich These nanoalloys expected be abundant ones cluster-growth experiments. conclude total moment varies smoothly over full composition range, large Fe being quenched addition Co and/or Ni. By alloying, magnitude moments almost continuously, thus allows fine tuning magnetism controlling composition, which has implications recording.