A DFT Study on the Geometric Structure and Magnetic Properties of (FeAl)n (n≤4) Clusters
| Periodical | Advanced Materials Research (Volumes 79 - 82) |
|---|---|
| Main Theme | Multi-Functional Materials and Structures II |
| Edited by | Yansheng Yin and Xin Wang |
| Pages | 851-854 |
| DOI | 10.4028/www.scientific.net/AMR.79-82.851 |
| Citation | Shuai Qin Yu et al., 2009, Advanced Materials Research, 79-82, 851 |
| Online since | August, 2009 |
| Authors | Shuai Qin Yu, Yan Hua Fan, Li Hua Dong, Yan Sheng Yin |
| Keywords | BPW91 Method, Density Function Theory (DFT), FeAl Cluster, Magnetic Moment |
| Price | US$ 28,- |
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.