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Surfaces and Morphologies of Covellite (CuS) Nanoparticles by means of ab initio Atomistic Thermodynamics

Abstract

The promising application of CuS (Covellite) nanoparticles in biomedical field has motivated the present work with the aim of studying the stability of stoichiometric CuS surfaces and nanoparticles (NPs) at different conditions of pressure (p), temperature (T), and sulfur chemical potential (μS) using computational techniques under the density functional theory (DFT) formalism. Using ab initio atomistic thermodynamic approach, the stability of several CuS surfaces is investigated by means of the linear relationship between surface energy γ, and μS. A mixed surface labeled as (001)-Cu/S emerges as the most stable in all chemical potential range, whereas the surfaces with rich sulfur terminations labeled as (020)-S, (100)-S, and (001)-S-2 are stable depending on the thermodynamic conditions. Additionally, we also investigate the composition and shape of CuS NPs as a function of μS using the Wulff construction method. These NPs show cylinder and hexagonal prism shapes with top and bottom surfaces formed by (001)-Cu/S facets, the other surfaces are constituted by other facets depending on μS. Our description of the NPs, consistent with the reported experimental evidences, contributes significantly to the knowledge of CuS surfaces of the nanoparticle facets.

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Publication details

The article was received on 27 Jan 2017, accepted on 24 Apr 2017 and first published on 03 May 2017


Article type: Paper
DOI: 10.1039/C7CE00203C
Citation: CrystEngComm, 2017, Accepted Manuscript
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    Surfaces and Morphologies of Covellite (CuS) Nanoparticles by means of ab initio Atomistic Thermodynamics

    A. Morales-Garcia, J. He, A. L. Soares Júnior and H. A. Duarte, CrystEngComm, 2017, Accepted Manuscript , DOI: 10.1039/C7CE00203C

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