Geometries, stabilities, electronic, and magnetic properties of small aluminum cluster anions doped with iron: A density functional theory study

The geometrical structures, relative stabilities, electronic and magnetic properties of small AlnFe− (1 ≤ n ≤ 9) clusters, in comparison with pure aluminum clusters have been systematically investigated by means of density functional calculations at the BPW91 level. The resulting geometries show that the frameworks of the lowest energy AlnFe− clusters prefer to be three-dimensional structures. Here, the relative stabilities are investigated in terms of the calculated average binding energies, fragmentation energies, and second-order difference of energies. Moreover, the result of the highest occupied-lowest unoccupied molecular orbital energy gaps indicates that Al3Fe− cluster has the highest chemical stability for AlnFe− (1 ≤ n ≤ 9) clusters. Furthermore, the natural population analysis reveals that the charges in AlnFe− clusters transfer from the Al frames to the Fe atom. Additionally, the analyses of the local and total magnetic moments of AlnFe− clusters show that the magnetic influence mainly come from the Fe atom.