Structural, magnetic and electronic properties of FenPt13−n clusters with n=0-13: A first-principle study

The structural, magnetic and electronic properties of FenPt13−n (n=0-13) nanoclusters are investigated using a density functional theory. It is found that the original icosahedra structure of FenPt13−n nanoclusters with n=3-8 deforms completely and exhibits the maximum Fe-Pt bonds. Furthermore, all the energetically preferable FenPt13−n (n=0-13) nanoclusters are found to be ferromagnetic coupling, and the magnetic moments of both Fe and Pt are enhanced. The large exchange splitting between the majority and the minority spin states indicates high magnetic moments based on the analysis of electronic density of states. In addition, electrons transfer from Fe to Pt atoms enhances the local atomic magnetic moments of Fe and Pt in FenPt13−n nanoclusters.