Electronic structure and magnetism in (FeAl)(n)(n <= 6) clusters

Theoretical electronic structure calculations on (FeAln)(n less than or equ al to6) dusters have been carried out to examine the structure, nature of b onding, and the magnetic behavior in small clusters. It is shown that the g round state geometrical arrangements are different from the bulk ordering a nd 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 th at initially increases with size and then decrease. The electronic states i n small clusters and the nature of magnetic interaction in reduced sizes ar e discussed. (C) 2001 Elsevier Science B.V. All rights reserved.