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.
density functional theory BPW91 method FeAl cluster magnetic moment
Shuaiqin Yu Yanhua Fan Lihua Dong Yansheng Yin
Institute of Marine Materials Science and Engineering, Shanghai Maritime University, Shanghai 201306 Institute of Marine Materials Science and Engineering, Shanghai Maritime University, Shanghai 201306
国际会议
青岛
英文
851-854
2009-10-09（万方平台首次上网日期，不代表论文的发表时间）