Insight into the relationship between structure and magneticproperties in icosahedral FenPt55−n(n = 0–55) nanoparticles: DFTapproach

Abstract：

Structural, electronic and magnetic properties of FenPt55−nnanoparticles have been systematically stud-ied based on the density functional theory. Firstly, the results show that surface Fe fraction has the samechange tendency with excess energy and the nanoparticles have high stability when surface Fe fractionis small and excess energy is low. Secondly, analysis of Bader charge illustrates that the charge trans-fer reaches the maximum with Pt/Fe atomic ratio of 1:1. Thirdly, total magnetic moments of FenPt55−nnanoparticles increase with the increasing of Fe composition. Pt atom at the center site has promotioneffect on the total magnetic moments of FenPt55−nnanoparticles, while Pt atom at the sublayer or outmostlayer has inhibition effect. For the atomic magnetic moment, Fe atom occupying the edge of vertex in thesecond shell site (the center site) has maximum (minimum) atomic magnetic moment.

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