Geometrical shapes, stabilities and electronic behavior of small Fe x Sn y (x + y ≤ 5) atomic clusters

We report the results of DFT calculations wich were performed to investigate equilibrium structures, electronic properties and stability of small free Fe x Sn y clusters with x + y ≤ 5 within the framework of density functional theory as implemented in SIESTA code. We find that optimized structures of these binary clusters prefer geometries with high coordinations and show significant variations as compared to that of the pure clusters; all the clusters show magnetic behavior independently of the Fe concentration, the antiferromagnetic-like coupling betwen Fe-Sn is present generally. Also the electronic behavior is analized through the ionization potential, the electron affinity, the hardness and the HOMO-LUMO gap. Graphical abstract