A DFT Study on the Geometric Structure and Magnetic Properties of (FeAl)n (n≤4) Clusters
Theoretical study on the geometric structures and magnetic properties of small (FeAl)n (n=1-4) clusters has been carried out at the BPW91 level. In all the (FeAl)n 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 which is different the bulk ordered FeAl alloy dominated by the Fe-Al bonds. As opposed to the bulk FeAl with non-magnetic, the small nano-clusters are highly magnetic moment dominated by Fe-Fe clustering.
Yansheng Yin and Xin Wang
S. Q. Yu et al., "A DFT Study on the Geometric Structure and Magnetic Properties of (FeAl)n (n≤4) Clusters", Advanced Materials Research, Vols. 79-82, pp. 851-854, 2009