Issue 3, 2020

Binding modes of carboxylic acids on cobalt nanoparticles


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.

Graphical abstract: Binding modes of carboxylic acids on cobalt nanoparticles

Article information

Article type
13 Aug 2019
27 Oct 2019
First published
12 Dec 2019
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2020,22, 985-996

Binding modes of carboxylic acids on cobalt nanoparticles

B. Farkaš, U. Terranova and N. H. de Leeuw, Phys. Chem. Chem. Phys., 2020, 22, 985 DOI: 10.1039/C9CP04485J

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