A DFT Study on the Geometric Structure and Magnetic Properties of (FeAl)n (n≤4) Clusters

Shuai Qin Yu; Yan Hua Fan; Li Hua Dong; Yan Sheng Yin

doi:10.4028/www.scientific.net/AMR.79-82.851

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 79-82A DFT Study on the Geometric Structure and...

A DFT Study on the Geometric Structure and Magnetic Properties of (FeAl)_n (n≤4) Clusters

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.

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Advanced Materials Research (Volumes 79-82)

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851-854

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https://doi.org/10.4028/www.scientific.net/AMR.79-82.851

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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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