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

Abstract

We report a computational investigation of the electronic and magnetic properties of neutral Ti n+1 and FeTi n (n=1-10) clusters using ab-initio calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The best structures for Ti n+1 and FeTi n 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 FeTi n 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 Ti n+1 and FeTi n (n=1-10) clusters are studied. The stability resultsshow that the Ti n+1 clusters have relatively higher stability than the FeTi n cluster with the same size. In addition, the vertical ionization potentials and electron a nities, chemical hardness and atomic magnetic moment of Ti n+1 and FeTi n (n=1-10) clusters are also investigated.