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

Martin Schnedlitz; Daniel Knez; Maximilian Lasserus; Ferdinand Hofer; Ricardo Fernández-Perea; Andreas W. Hauser; Marlá Pilar De Lara-Castells; Wolfgang E. Ernst

doi:10.1021/acs.jpcc.0c04561

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

Martin Schnedlitz, Daniel Knez, Maximilian Lasserus, Ferdinand Hofer, Ricardo Fernández-Perea, Andreas W. Hauser^*, Marlá Pilar De Lara-Castells^*, Wolfgang E. Ernst^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	16680-16688
Number of pages	9
Journal	The Journal of Physical Chemistry C
Volume	124
Issue number	30
DOIs	https://doi.org/10.1021/acs.jpcc.0c04561
Publication status	Published - 30 Jul 2020

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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

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. ",

author = "Martin Schnedlitz and Daniel Knez and Maximilian Lasserus and Ferdinand Hofer and Ricardo Fern{\'a}ndez-Perea and Hauser, \{Andreas W.\} and \{Pilar De Lara-Castells\}, Marl{\'a} and Ernst, \{Wolfgang E.\}",

year = "2020",

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doi = "10.1021/acs.jpcc.0c04561",

language = "English",

volume = "124",

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journal = "The Journal of Physical Chemistry C",

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TY - JOUR

T1 - Thermally Induced Diffusion and Restructuring of Iron Triade (Fe, Co, Ni) Nanoparticles Passivated by Several Layers of Gold

AU - Schnedlitz, Martin

AU - Knez, Daniel

AU - Lasserus, Maximilian

AU - Hofer, Ferdinand

AU - Fernández-Perea, Ricardo

AU - Hauser, Andreas W.

AU - Pilar De Lara-Castells, Marlá

AU - Ernst, Wolfgang E.

PY - 2020/7/30

Y1 - 2020/7/30

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85089873639

U2 - 10.1021/acs.jpcc.0c04561

DO - 10.1021/acs.jpcc.0c04561

M3 - Article

AN - SCOPUS:85089873639

SN - 1932-7447

VL - 124

SP - 16680

EP - 16688

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 30

ER -

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

Abstract

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