Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters.

We report a computational investigation of the electronic and magnetic properties of neutral Tin+1 and FeTin (n = 1-10) clusters using ab initio calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The best structures for Tin+1 and FeTin clusters are planar for size n < 5, while from n = 5, they showed a compact three-dimensional cage structure. For the best structures of the FeTin clusters, the Fe atoms favor the peripheral position with the highest coordination with the neighboring Ti atoms. The evolution as a function of the size of the average binding energies (Eb/atom) and HOMO-LUMO gaps of Tin+1 and FeTin (n = 1-10) clusters are studied. The stability results show that the Tin+1 clusters have relatively higher stability than the FeTin cluster with the same size. In addition, the vertical ionization potentials and electron affinities, chemical hardness, and atomic magnetic moment of Tin+1 and FeTin (n = 1-10) clusters are also investigated.