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

AuthorsSchnedlitz, Martin; Knez, Daniel; Lasserus, Maximilian; Hofer, F.; Fernández-Perea, Ricardo ; Hauser, Andreas W.; Lara Castells, María Pilar de ; Ernst, W. E.
Issue Date9-Jul-2020
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry C 124(30): 16680–16688 (2020)
AbstractThe 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.
Description9 pags., 5 figs., 3 tabs.
Publisher version (URL)https://pubs.acs.org/doi/10.1021/acs.jpcc.0c04561
Appears in Collections:(CFMAC-IFF) Artículos
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