dc.contributor.author
Cutrano, Carla
dc.contributor.author
Lekka, Christina
dc.identifier
https://ddd.uab.cat/record/203623
dc.identifier
urn:10.1080/02670836.2018.1506728
dc.identifier
urn:oai:ddd.uab.cat:203623
dc.identifier
urn:scopus_id:85052330495
dc.identifier
urn:wos_id:000443904500007
dc.identifier
urn:articleid:17432847v34n13p1575
dc.description.abstract
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.
dc.format
application/pdf
dc.relation
European Commission 642642
dc.relation
Materials Science and Technology ; Vol. 34, Issue 13 (2018), p. 1575-1581
dc.rights
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dc.rights
https://rightsstatements.org/vocab/InC/1.0/
dc.subject
Electronic properties
dc.subject
Density functional theory
dc.title
Fe-Co magnetic nanoclusters by density functional theory calculations
