Magic numbers in small iron clusters: A first-principles study

•Density functional calculations of small iron aggregates were carried out.•Calculations indicate high stability of clusters with 7, 13 and 15 atoms.•Results clarify the controversy regarding the ground state geometry of Fe clusters.•Magnetism is important for the stability and magic numbers of small Fe clusters.

We perform ab initio spin-polarized density functional calculations of Fen aggregates with n ≤ 17 atoms to reveal the origin of the observed magic numbers, which indicate particularly high stability of clusters with 7, 13 and 15 atoms. Our results clarify the controversy regarding the ground state geometry of clusters such as Fe5 and indicate that magnetism plays an important role in determining the stability and magic numbers in small iron clusters.

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