Ab initio DFT simulation of electronic and magnetic properties of Ti and FeTi clusters.

We report a computational investigation of the electronic and magnetic properties of neutral Ti and FeTi (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 and FeTi 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 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 Ti and FeTi (n = 1-10) clusters are studied. The stability results show that the Ti clusters have relatively higher stability than the FeTi cluster with the same size. In addition, the vertical ionization potentials and electron affinities, chemical hardness, and atomic magnetic moment of Ti and FeTi (n = 1-10) clusters are also investigated.