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

Authors
  • Schnedlitz, Martin1
  • Knez, Daniel1
  • Lasserus, Maximilian1
  • Hofer, Ferdinand1
  • Fernández-Perea, Ricardo2
  • Hauser, Andreas W.1
  • Pilar de Lara-Castells, María3
  • Ernst, Wolfgang E.1
  • 1 Graz University of Technology, Austria , (Austria)
  • 2 Instituto de Estructura de la Materia (C.S.I.C.), Spain , (Spain)
  • 3 Institute of Fundamental Physics (AbinitSim Unit), C.S.I.C, Spain , (Spain)
Type
Published Article
Journal
The Journal of Physical Chemistry C
Publisher
American Chemical Society
Publication Date
Jul 09, 2020
Volume
124
Issue
30
Pages
16680–16688
Identifiers
DOI: 10.1021/acs.jpcc.0c04561
PMID: 32765801
PMCID: PMC7397372
Source
PubMed Central
License
Unknown

Abstract

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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