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Preparation of Nanoparticles for ToF-SIMS and XPS Analysis
Published on: September 13, 2020
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How interface properties control the equilibrium shape of core-shell Fe-Au and Fe-Ag nanoparticles
Ségolène Combettes1, Julien Lam2, Patrizio Benzo1
1CEMES, CNRS and Université de Toulouse, 29 rue Jeanne Marvig, 31055 Toulouse, France. magali.benoit@cemes.fr.
Nanoscale
|August 29, 2020
Summary
Predicting nanoparticle structure is challenging. This study models iron-gold and iron-silver core-shell nanoparticles, revealing distinct growth patterns and shapes influenced by metal interfaces, aiding future nanoparticle design.
Area of Science:
- Materials Science
- Nanotechnology
- Computational Chemistry
Background:
- Combining metals in nanoparticles creates novel applications.
- Predicting nanoparticle structure (crystallinity, shape) is complex.
- Detailed atomistic understanding of growth is crucial.
Purpose of the Study:
- To model the atomistic growth of core-shell iron-gold (Fe-Au) and iron-silver (Fe-Ag) nanoparticles.
- To investigate the influence of interface properties on nanoparticle morphology.
- To provide insights for designing bimetallic nanoparticles.
Main Methods:
- Density Functional Theory (DFT) to compute interface properties.
- Parameterization of Fe-Au and Fe-Ag interactions.
- Monte Carlo (MC) simulations for shell growth on iron cores.
- Modeling nanoparticle shape evolution with deposited metal.
Main Results:
- Fe-Au nanoparticle shape transitions from polyhedral to cubic with increasing gold deposition.
- Fe-Ag nanoparticle growth is anisotropic and Janus-like, less dependent on core shape.
- Simulated morphologies align well with experimental observations from physical deposition.
Conclusions:
- Differences in Fe-Au and Fe-Ag growth stem from electronic structure variations at the interfaces.
- Understanding these interface effects is key to controlling core-shell bimetallic nanoparticle morphology.
- This work facilitates the rational design of nanoparticles for advanced applications.
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