Paper Title:

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
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Abstract

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.