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First-principles calculations on Fe-Pt nanoclusters of various morphologies
Alexander Platonenko1, Sergei Piskunov2, Dmitry Bocharov2
1Institute of Solid State Physics, University of Latvia, Kengaraga 8, Riga, LV-1063, Latvia. aleksandrs.platonenko@lu.lv.
Scientific Reports
|September 7, 2017
Summary
Iron-platinum (FePt) nanoparticles with L10 structure show promise for ultra-high density data storage. Calculations reveal an icosahedral "onion-like" Fe43Pt104 structure with a platinum-rich outer layer is most stable.
Area of Science:
- Materials Science
- Nanotechnology
- Computational Chemistry
Background:
- Bimetallic FePt nanoparticles with L10 structure exhibit high magnetocrystalline anisotropy and coercivity, making them suitable for ultra-high density magnetic data storage.
- FePt nanoclusters also serve as nanocatalysts for synthesizing carbon nanotubes with specific chiralities.
Purpose of the Study:
- To determine the energetically preferred morphology between icosahedral and hcp-structured FePt nanoparticles.
- To identify the most stable FePt nanocluster structure for potential applications.
Main Methods:
- Employed large-scale spin-polarized density functional theory (DFT-LCAO) calculations using the CRYSTAL14 code.
- Calculated surface energies for 19 different polyhedral structures of FePt nanoparticles.
Main Results:
- Identified an icosahedral
Conclusions:
- The icosahedral "onion-like" Fe43Pt104 morphology, with an outer layer of Pt atoms, represents the global minimum energy state.
- The Pt-enriched surface layer contributes to the experimentally observed high oxidation resistance and environmental stability of FePt nanoparticles.
