Abstract
ABSTRACTWe present density functional theory results referring to the structural, electronic and magnetic properties of 13, 55, 147 and 309 Fe–Co (magnetic–magnetic) icosahedral nanoclusters (ICO) comparing with our previous results on Fe–Cu (magnetic–nonmagnetic). It came out that the Fe atoms always favour the edge surface sites exhibiting higher average magnetic moment (MM) for Fe and FeCo ICOs than FeCu while the local Fe MM is greater for FeCu12 and Fe6Cu49 ones. This is due to the strong hybridisation of Fe 3d–Co 3d states, while in Fe–Cu the Fe spin down states are restricted close to fermi without been affected by the corresponding Cu states. These results could be used for the design of environmental sustainable smart magnetic alloys.This is part of a thematic issue on Nanoscale Materials Characterisation and Modeling by Advances Microscopy Methods - EUROMAT.
Highlights
Transition metal clusters and coatings are interesting since their structural, electronic and magnetic properties depend on their size and composition, rendering them suitable candidates for various potential applications
These density functional theory (DFT) data agree with experimental studies that the Fe/Cu(111) MM stands within the large icosahedral nanoclusters (ICO) and the bulk MM values [6,7,8,9,10]
Aiming to reveal theMMmoment evolution as the size of the cluster increases towards (111) thin films and the taken into account the ICO favoured structure of the larger Fe and Co clusters as well as its (111)-like facet which shows the highest MM we adopt for all nanoclusters, even for the tiny 13-atom
Summary
Transition metal clusters and coatings are interesting since their structural, electronic and magnetic properties depend on their size and composition, rendering them suitable candidates for various potential applications. Studies concerning the electronic and structural properties of clusters having Fe and magnetic element substitutions like Co and sizes higher than 13 atoms, e.g. icosahedral 55, 147 and 309 to our knowledge are absent.
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