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

► We determined the geometrical structures of AlnFe− (1 ≤ n ≤ 9) clusters. ► Stability analysis has been carried out according to the calculated structures. ► Charge transfer from Al frames to Fe atom has been investigated by NPA results. ► We studied the total and local magnetic moments of AlnFe−. ► Fe atom plays a dominant role in the magnetism of the AlnFe− clusters.