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Binding modes of carboxylic acids on cobalt nanoparticles

Farkas, Barbara, Terranova, Umberto and de Leeuw, Nora H. ORCID: 2020. Binding modes of carboxylic acids on cobalt nanoparticles. Physical Chemistry Chemical Physics 22 (3) 10.1039/C9CP04485J

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Owing to their high saturation magnetisation, cobalt nanoparticles hold significant potential for the hyperthermia treatment of tumours. Covalent binding of carboxylic acids to the nanoparticles can induce biocompatibility, whilst also preventing the formation of surface oxides which reduce the magnetic properties of cobalt. Understanding the origin of the acid–metal interaction is key, yet probably the most experimentally challenging step, for the rational design of such entities. In this density functional theory study, we use static calculations to establish that a 57-atom Co cluster is the smallest model able to reproduce the adsorption behaviour of carboxylic acids, and ab initio metadynamics to obtain the structure and the free energy landscape for its interaction with valeric acid. Our simulations show that a bridging bidentate binding mode has a stronger affinity compared to monodentate binding, with energetically high transition barriers between the two. A chelate interaction mode of two carboxyl oxygen atoms can be formed as an intermediate. These results clarify the organic–inorganic interactions in the cobalt–acid system, providing a basis for the rational design of biocompatible metallic nanoparticles.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Cardiff Catalysis Institute (CCI)
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Funders: EPSRC
Date of First Compliant Deposit: 3 January 2020
Date of Acceptance: 27 October 2019
Last Modified: 07 May 2023 00:28

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