Dynamics and stability of icosahedral Fe–Pt nanoparticles

摘要: The structure, dynamics and stability of Fe–Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations molecular dynamics. systems included multi-shell disordered iron platinum. study concerns icosahedral particles with the magic number atoms (55): iron-terminated Fe43Pt12, platinum-terminated Fe12Pt43, Fe27Pt28. Additionally, Fe6Pt7 cluster has to probe behaviour extremely small particles. Molecular simulations performed for a few temperatures between T = 150–1000 K. revealed high structural instability Fe-terminated strong stabilising effect Pt-termination in shell-type platinum termination prevented disordering particle even at 1000 K indicating very melting these structures. analysis evolution radial distribution function shown significant tendency Pt move outside layer – deficient cases.