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

Abstract

We report a computational investigation of the electronic and magnetic properties of neutral Tin+1and 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+1and 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 favors the peripheral position with 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+1and FeTin (n=1-10) clusters are also investigated.