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A Dft+U Study of the Oxidation of Cobalt Nanoparticles: Implications for Biomedical Applications

23 Pages Posted: 26 Feb 2019 First Look: Accepted

See all articles by Barbara Farkaš

Barbara Farkaš

Cardiff University - School of Chemistry

David Santos-Carballal

Cardiff University - School of Chemistry

Abdelaziz Cadi-Essadek

Cardiff University - School of Chemistry

Nora H. de Leeuw

Cardiff University - School of Chemistry

Abstract

Nanomaterials - magnetic nanoparticles in particular - have been shown to have significant potential in cancer theranostics, where iron oxides are commonly the materials of choice. While biocompatibility presents an advantage, the low magnetisation is a barrier to their widespread use. As a result, highly magnetic cobalt nanoparticles are attracting increasing attention as a promising alternative. Precise control of the physiochemical properties of such magnetic systems used in biomedicine is crucial, however, it is difficult to test their behaviour in vivo. In the present work, density functional theory calculations with the Dudarev approach (DFT+U) have been used to model the adsorption of oxygen on low Miller index surfaces of the hexagonal phase of cobalt. In vivo conditions of temperature and oxygen partial pressure in the blood have been considered, and the effects of oxidation on the overall properties of cobalt nanoparticles are described. It is shown that oxygen adsorbs spontaneously on all surfaces with the formation of non-magnetic cobalt tetroxide, Co3O4, at body temperature, confirming that, despite their promising magnetic properties, bare cobalt nanoparticles would not be suitable for biomedical applications. Surface modifications could be designed to preserve their favourable characteristics for future utilisation.

Keywords: computer modelling, DFT, cobalt nanoparticles, surface oxidation

Suggested Citation

Farkaš, Barbara and Santos-Carballal, David and Cadi-Essadek, Abdelaziz and Leeuw, Nora H. de, A Dft+U Study of the Oxidation of Cobalt Nanoparticles: Implications for Biomedical Applications (February 22, 2019). Available at SSRN: https://ssrn.com/abstract=3339837

Barbara Farkaš (Contact Author)

Cardiff University - School of Chemistry

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David Santos-Carballal

Cardiff University - School of Chemistry

Main Building
Park Place
Cardiff, CF10 3AT
United Kingdom

Abdelaziz Cadi-Essadek

Cardiff University - School of Chemistry

Main Building
Park Place
Cardiff, CF10 3AT
United Kingdom

Nora H. de Leeuw

Cardiff University - School of Chemistry ( email )

Main Building
Park Place
Cardiff, CF10 3AT
United Kingdom

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