Electronic and magnetic properties of bimetallic FemAln clusters with m + n < 5

Theoretical study on the electronic structures and magnetic properties of small FemAln(m + n < 5) clusters has been carried out at the BPW91 level. In all the FemAln clusters, the iron atoms are brought together, yielding a maximum of Fe-Fe bonds, and the aluminum atoms are located around a Fe core with a maximum of Fe-Al bonds. The natural populations of Al atoms and Fe atoms in the most stable FemAln(m + n < 5) clusters depend on the numbers of Al. In addition, the increase of Fe-4s, Fe-3d and Al-3s, Al-3p hybridization results in the decrease of the total magnetic moments of FemAln clusters. Calculated results indicate the local magnetic moments between Fe and Al are antiferromagnetically coupled in agreement with the experimental results.