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

Martin Schnedlitz | Zendy; Daniel Knez | Zendy; Maximilian Ingo Lasserus | Zendy; Ferdinand Hofer | Zendy; R. Fernández-Perea | Zendy; Andreas Hauser | Zendy; María Pilar de LaraCastells | Zendy; Wolfgang Ernst | Zendy

Open Access

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

Author(s) -

Martin Schnedlitz,

Daniel Knez,

Maximilian Ingo Lasserus,

Ferdinand Hofer,

R. Fernández-Perea,

Andreas Hauser,

María Pilar de LaraCastells,

Wolfgang Ernst

Publication year - 2020

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/acs.jpcc.0c04561

Subject(s) - materials science , nanoparticle , transmission electron microscopy , vacancy defect , density functional theory , chemical physics , atom (system on chip) , diffusion , shell (structure) , nanotechnology , crystallography , chemistry , thermodynamics , computational chemistry , composite material , physics , computer science , embedded system

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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