title: Insight into the relationship between structure and magnetic properties in icosahedral FenPt55-n (n=0-55) nanoparticles: DFT approach.
abstract: Structural, electronic and magnetic properties of FenPt55-n nanoparticles have been systematically studied based on the density functional theory. Firstly, the results show that surface Fe fraction has the same change tendency with excess energy and the nanoparticles have high stability when surface Fe fraction is small and excess energy is low. Secondly, analysis of Bader charge illustrates that the charge transfer reaches the maximum with Pt/Fe atomic ratio of 1:1. Thirdly, total magnetic moments of FenPt55-n nanoparticles increase with the increasing of Fe composition. Pt atom at the center site has promotion effect on the total magnetic moments of FenPt55-n nanoparticles, while Pt atom at the sublayer or outmost layer has inhibition effect. For the atomic magnetic moment, Fe atom occupying the edge of vertex in the second shell site (the center site) has maximum (minimum) atomic magnetic moment.
authors.affiliation: State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China.
authors.forename: Minghua
authors.initials: M
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China.
authors.forename: Ning
authors.initials: N
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China.
authors.forename: Yongpeng
authors.initials: Y
authors.lastname: Yang
authors.affiliation: State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China. Electronic address: huangsp@mail.buct.edu.cn.
authors.forename: Shiping
authors.initials: S
authors.lastname: Huang
mesh_terms: D007501:Iron / Q000737:chemistry*; D060328:Magnetic Phenomena; D053768:Metal Nanoparticles / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D010984:Platinum / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D010984:Platinum; D007501:Iron
keywords: Density functional theory; Electronic properties; Fe(n)Pt(55−n) nanoparticles; Magnetic properties; Structure