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.
This is part of a thematic issue on Nanoscale Materials Characterisation and Modeling by Advances Microscopy Methods - EUROMAT.
JenaP, CastlemanAW.Clusters: a bridge across the disciplines of physics and chemistry. PNAS. 2006;28:10560–10569. DOI:10.1073/pnas.0601782103.
2.
BillasIML, ChâtelainA, de HeerWA.Magnetism from the atom to the bulk in iron, cobalt, and nickel clusters. Science. 1994;265:1682–1684. DOI:10.1126/science.265.5179.1682.
3.
TiagoML, ZhouY, AlemanyMMG, Evolution of magnetism in iron from the atom to the bulk. Phys Rev Lett. 2006;97:147201. DOI:10.1103/PhysRevLett.97.147201.
4.
SinghR, KrollP.Structural, electronic, and magnetic properties of 13-, 55-, and 147 atom clusters of Fe, Co, and Ni: a spin-polarized density functional study. Phys Rev B.2008;78:245404. Doi:10.1103/PhysRevB.78.245404.
5.
Souto-CasaresJ, SakuraiM, ChelikwskyJR.Structural and magnetic properties of large cobalt clusters. Phys Rev B. 2016;93:174418. DOI:10.1103/PhysRevB.93.174418.
6.
CutranoCS, LekkaCE.Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations. J Alloys Compd. 2017;707:114–119. DOI:10.1016/j.jallcom.2016.11.425.
7.
DonathM.Magnetic order and electronic structure in thin films. J Phys Condens Matter. 1999;11:9421–9436. DOI:10.1088/0953-8984/11/48/306.
8.
ChoiH, LeeSG, ChungYC.The role of structural variations in the magnetism of Fe/Cu(111): first-principles calculations. Comput Mater Sci. 2010;49:S291–S296. DOI:10.1016/J.commatsci.2010.01.032.
9.
KishT, NakamoshiH, KasaiH, Magnetic properties of Fe thin films on Cu(111). J Phys Soc Japan. 2002;71:2983–2985. DOI:10.1143/JPSJ.71.2983.
10.
MoroniEG, KresseG, HafnerJ.Coherent epitaxy and magnetism of face-centered-cubic Fe films on Cu(100). J Phys Condens Matter. 1999;11:L35–L42. DOI:10.1088/0953-8984/11/5/003.
11.
KamakuraN, KimuraA, SaitohT, Magnetism of Fe films grown on Co(100) studied by spin-resolved Fe 3s photoemission. Phys Rev B. 2006;73:094437. DOI:10.1103/PhysRevB.73.094437.
12.
Escorcia-AparicioEJ, KawakamiRK, QiuZQ.Fcc Fe films grown on a ferromagnetic fcc Co(100) substrate. Phys. Rev. B. 1996;54:4155–4158. doi:10.1103/PhysRevB.54.4155.
13.
DallmeyerA, MaitiK, RaderO, Magnetism and interlayer coupling in fcc Fe/Co films. Phys. Rev. B. 2001;63:104413. doi:10.1103/PhysRevB.63.104413.
14.
SchmitzD, ChartonC, SchollA, Magnetic moments of fcc Fe overlayers on Cu(100) and Co(100). Phys Rev B. 1999;59:4327–4333. DOI:10.1103/PhysRevB.59.4327.
15.
Aguilera-GrangiaF, Garcià-FuenteA, VegaA.Comparative ab initio study of the structural, electronic, and magnetic trends of isoelectronic late 3d and 4d transition metal clusters. Phys Rev B. 2008;78:134425. DOI:10.1103/PhysRevB.78.134425.
16.
RollmanG, SahooS, HuchtA, Magnetism and chemical ordering in binary transition metal clusters. Phys Rev B. 2008;78:134404. DOI:10.1103/PhysRevB.78.134404.
17.
Aguilera-GranjaF, VegaA.Stability, magnetic behavior, and chemical order of (CoxFe1-x)N (N=5,13) nanoalloys. Phys Rev B. 2009;79:144423. DOI:10.1103/PhysRevB.79.144423.
18.
PiotrowskiMC, UngureanuCG, TereshchukP, Theoretical study of the structural, energetic, and electronic properties of 55-atom metal nanoclusters: A DFT investigation within van der waals corrections, spin-orbit coupling, and PBE+U of 42 metal systems. J Phys Chem C. 2016;120:28844. DOI:10.1021/acs.jpcc.6b10404.
19.
PiotrowskiMJ, PiquiniP, Da SilvaJLF.Density functional theory investigation of 3d, 4d, and 5d 13-atom metal clusters. Phys Rev B.2010;81:155446. DOI:10.1103/PhysRevB.81.155446.
20.
DongCD, GongXG.Magnetism enhanced layer-like structure of small cobalt clusters. Phys Rev B. 2008;78:020409(R). DOI:10.1103/PhysRevB.78.020409.
21.
MaM, XieZ, WangJ, Structures, stabilities and magnetic properties of small Co clusters. Phys Lett A. 2006;358:289. DOI:10.1016/j.physleta.2006.05.033.
22.
SunQ, GongXG, ZengQQ, Local magnetic properties and electronic structures of 3d and 4d impurities in Cu clusters. Phys Rev B. 1996;54:10896. DOI:10.1103/PhysRevB.54.10896.
23.
ValkealahtiS, ManninenM.Instability of cuboctahedral copper clusters. Phys Rev B. 1992;55:9459. DOI:10.1103/PhysRevB.45.9459.
24.
GustevGL, JhonsonLE, BelayKG, Structure and magnetic properties of Fe12X clusters. Chem Phys. 2014;430:62–68. DOI:10.1016/j.chemphys.2013.12.014.
25.
Aguilera-GranjaF, LongoRC, GallegoLG, Structural and magnetic properties of X12Y (X, Y=Fe, Co, Ni, Ru, Rh, Pd and Pt) nanoalloys. J Chem Phys. 2010;132:184507. DOI:10.1063/1.3427292.
26.
LingW, DongD, Shi-JianW, Geometrical, electronic, and magnetic properties of CunFe (n=1–12) clusters: a density functional study. J Phys Chem Solids. 2015;76:10–16. DOI:10.1016/j.jpcs.2014.07.022.
27.
PerdewJP, WangY.Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B. 1992;45:13244. DOI:10.1103/PhysRevB.45.13244.
28.
SolerJM, ArtachoE, GaleJD, The SIESTA method for ab initio order-N materials simulation. J Phys: Condens Matter. 2002;14:2745.
29.
KleinmanL, BylanderDM.Efficacious form for model pseudopotentials. Phys Rev Lett. 1982;48:1425. doi: 10.1103/PhysRevLett.48.1425
30.
JunqueraJ, PazO, Sanchez-PotalD, Numerical atomic orbitals for linear-scaling calculations. Phys Rev B. 2001;64:235111. doi: 10.1103/PhysRevB.64.235111
