Electronic structure and magnetism in (FeAl)n(n⩽6) clusters

Theoretical electronic structure calculations on (FeAln)(n⩽6) clusters have been carried out to examine the structure, nature of bonding, and the magnetic behavior in small clusters. It is shown that the ground state geometrical arrangements are different from the bulk ordering and are dominated by the Fe–Fe clustering. As opposed to the bulk FeAl that is non-magnetic, the clusters are highly magnetic with a magnetic moment that initially increases with size and then decrease. The electronic states in small clusters and the nature of magnetic interaction in reduced sizes are discussed.