Thermally Induced Diffusion and Restructuring of Iron Triade (Fe, Co, Ni) Nanoparticles Passivated by Several Layers of Gold

M Schnedlitz and D Knez and M Lasserus and F Hofer and R Fernandez-Perea and AW Hauser and MP de Lara-Castells and WE Ernst, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16680-16688 (2020).

DOI: 10.1021/acs.jpcc.0c04561

The temperature-induced structural changes of Fe-, Co-, and Ni-Au core- shell nanoparticles with diameters around 5 nm are studied via atomically resolved transmission electron microscopy. We observe structural transitions from local toward global energy minima induced by elevated temperatures. The experimental observations are accompanied by a computational modeling of all core-shell particles with either centralized or decentralized core positions. The embedded atom model is employed and further supported by density functional theory calculations. We provide a detailed comparison of vacancy formation energies obtained for all materials involved in order to explain the variations in the restructuring processes which we observe in temperature-programmed TEM studies of the particles.

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