2026-04-17T03:17:26Zhttps://recercat.cat/oai/requestoai:recercat.cat:2072/4350972024-11-21T23:48:56Zcom_2072_98col_2072_378192
RECERCAT
author
Cutrano, Carla
author
Lekka, Christina
2018
We 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.
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Clusters
Electronic properties
Density functional theory
Fe-Co magnetic nanoclusters by density functional theory calculations
Article