Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations
Cutrano, Carla (University of Ioannina)
Lekka, Christina (University of Ioannina)

Data:	2017
Resum:	We present results from density functional theory calculations referring to the magnetic properties of 13, 55, 147 and 309 atoms Cu-Fe icosahedral nanoclusters. Aiming in finding the nanocluster with the optimum magnetic moment (μΒ) we explored the various sizes considering several compositions and atomic conformations. It came out that configurations with agglomerated Fe atoms inside the Cu-Fe nanoclusters and pure Cu surface shell are energetically favoured as demonstrated e. g. for the Cu49Fe6 with 2. 3μΒ compared to 2. 1μΒ of the Fe bcc. The highest magnetic moment, 3. 6μΒ, was found in the Cu12Fe case with the Fe atom located at the surface cell, while 3. 18μΒ was found for the Cu297Fe12 in a similar configuration having Fe atoms surrounded by Cu that occupy the surface shell's edges. The magnetic moment is mainly due to Fe's spin up - down electronic density of states difference close to the Fermi level (EF). In particular, the Spin-up Fe d electronic density of states are fully occupied yielding wavefunctions with homogeneous change distribution while the Spin-down is almost unoccupied exhibiting dangling bonding states close to EF. These results could be used for the design of environmental sustainable smart alloys with superior magnetic properties e. g. by depositing Fe or FeCu on Cu nanoclusters or including new elements that provide the possibility of keeping the Fe Spin up-down electronic occupation difference close to EF.
Ajuts:	European Commission 642642
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, i la comunicació pública de l'obra, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original. No es permet la creació d'obres derivades.
Llengua:	Anglès
Document:	Article ; recerca ; Versió acceptada per publicar
Matèria:	Clusters ; Electronic properties ; Density functional theory
Publicat a:	Journal of alloys and compounds, Vol. 707 (June 2017) , p. 114-119, ISSN 0925-8388

DOI: 10.1016/j.jallcom.2016.11.425

Postprint 13 p, 825.0 KB

El registre apareix a les col·leccions:
Documents de recerca > Documents dels grups de recerca de la UAB > Centres i grups de recerca (producció científica) > Ciències > Grup de nanoenginyeria de materials, nanomagnetisme i nanomecànica (Gnm3)
Articles > Articles de recerca
Articles > Articles publicats