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Ligand induced shape transformation of thorium dioxide nanocrystals

Abstract

Nanocrystals (NCs) with size and shape dependent properties are a thriving research field. Remarkable progress has been made in the controlled synthesis of NCs of stable elements in the past two decades, however, the knowledge on the NCs of actinide compounds has been considerably limited due the difficulties in handling them both experimentally and theoretically. Actinide compounds, especially actinide oxides, play a critical role in many stages of nuclear fuel cycle. Recently, a non-aqueous surfactant assisted approach has been developed for the synthesis of actinide oxide NCs with different morphologies, but an understanding of its control factors is still missing to date. Herein we present a comprehensive study on the low index surfaces of thorium dioxide (ThO2) and their interactions with relevant surfactant ligands using density functional calculations. A systematic picture on the thermodynamic stability of ThO2 NCs in different size and shape is obtained employing the empirical models based on the calculated surface energies. It is found that bare ThO2 NCs prefer the octahedral shape terminated by (111) surfaces. Oleic acid displays selective adsorption on the (110) surface, leading to the shape transformation from octahedrons to nanorods. Other ligands such as acetylacetone, oleylamine, and trioctylphosphine oxide do not modify the equilibrium shape of ThO2 NCs. This work provides atomic level insights into the anisotropic growth of ThO2 NCs that was recently observed in experiments, thus may contribute to the controlled synthesis of actinides oxides NCs with well-defined size and shape for future applications.

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Publication details

The article was received on 11 Jan 2018, accepted on 09 Apr 2018 and first published on 09 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP00240A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Ligand induced shape transformation of thorium dioxide nanocrystals

    G. Wang, E. Batista and P. Yang, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP00240A

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