Density functional theory study on the structures, electronic and magnetic properties of the MFe3n−1O4n (n = 1–3) (M=Mn, Co and Ni) clusters

The structures, electronic and magnetic properties of the MFe3n−1O4n (n = 1–3) (M=Mn, Co and Ni) clusters are obtained by using the GGA-PBE functional. The results found that the CoFe3n−1O4n (n = 1–3) clusters are more stable than the corresponding NiFe3n−1O4n and MnFe3n−1O4n clusters. The NiFe2O4, MnFe5O8 and CoFe5O8 clusters have higher kinetic stability than their neighbors. The average magnetic moments of MFe3n−1O4n (n = 1–3) (M=Mn, Co and Ni) clusters are successively: NiFe3n−1O4n > CoFe3n−1O4n > MnFe3n−1O4n. For NiFe3n−1O4n and CoFe3n−1O4n clusters, the average magnetic moments are decreased with the cluster size increasing while for MnFe3n−1O4n, the opposite situation is occur. The difference of 3d orbital electrons of M (M=Mn, Co and Ni) atoms influence the magnetic properties of MFe3n−1O4n clusters.