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AuCo nanoparticles: ordering, magnetisation, and morphology trends predicted by DFT

Farkas, Barbara and de Leeuw, Nora H. ORCID: https://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. 10.1039/D2CP00648K

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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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Additional Information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Funders: EPSRC
Date of First Compliant Deposit: 27 June 2022
Date of Acceptance: 9 April 2022
Last Modified: 10 Nov 2022 11:30
URI: https://orca.cardiff.ac.uk/id/eprint/150815

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