Farkas, B and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2022) AuCo nanoparticles: ordering, magnetisation, and morphology trends predicted by DFT. Physical Chemistry Chemical Physics, 24 (17). pp. 10451-10464. ISSN 1463-9076
Abstract
The rapid development of applications relying on magnetism at the nanoscale has put a spotlight on nanoparticles with novel morphologies that are associated with enhanced electronic and magnetic properties. In this quest, nanoalloys combining highly magnetic cobalt and weakly reactive gold could offer many application-specific advantages, such as strong magnetic anisotropy. In the present study, we have employed density functional theory (DFT) calculations to provide a systematic overview of the size- and morphology-dependence of the energetic order and magnetic properties of AuCo nanoparticles up to 2.5 nm in diameter. The core–shell icosahedron was captured as the most favourable morphology, showing a small preference over the core–shell decahedron. However, the magnetic properties (total magnetic moments and magnetic anisotropy) were found to be significantly improved within the L10 ordered structures, even in comparison to monometallic Co nanoparticles. Atom-resolved charges and orbital moments accessed through the DFT analysis of the electronic level properties permitted insight into the close interrelation between the AuCo nanoparticle morphology and their magnetism. These results are expected to assist in the design of tailored magnetic AuCo nanoalloys for specific applications.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © the Owner Societies 2022. This is an open access article under the terms of the Creative Commons Attribution 3.0 Unported (CC BY 3.0) |
Dates: |
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Institution: | The University of Leeds |
Depositing User: | Symplectic Publications |
Date Deposited: | 13 Apr 2022 10:42 |
Last Modified: | 25 Jun 2023 22:57 |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Identification Number: | 10.1039/D2CP00648K |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:185667 |