Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 124, Issue 30, Pages 16680-16688Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.0c04561
Keywords
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Funding
- Austrian Science Fund (FWF) [P 29893-N36]
- Christian Doppler Research Association (CDG) [PIR8-N34]
- Horizon 2020 research program of the European Union [823717-ESTEEM3]
- Spanish Agencia Estatal de Investigacion (AEI) [MAT2016-75354-P]
- Fondo Europeo de Desarrollo Regional (FEDER, UE) [MAT2016-75354-P]
- NAWI Graz
- Austrian Science Fund (FWF) [P29893] Funding Source: Austrian Science Fund (FWF)
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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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