Abstract
Theoretical study on the electronic structures and magnetic properties of small Fe m Al n ( m + n < 5) clusters has been carried out at the BPW91 level. In all the Fe m Al 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. The natural populations of Al atoms and Fe atoms in the most stable Fe m Al n ( m + n < 5) clusters depend on the numbers of Al. In addition, the increase of Fe-4s, Fe-3d and Al-3s, Al-3p hybridization results in the decrease of the total magnetic moments of Fe m Al n clusters. Calculated results indicate the local magnetic moments between Fe and Al are antiferromagnetically coupled in agreement with the experimental results.
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