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Issue 10, 2015
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Thermodynamic stability and structure of cuprous chloride surfaces: a DFT investigation

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Abstract

Density functional theory together with ab initio atomistic thermodynamics has been utilized to study the structures and stabilities of the low index CuCl surfaces. It is shown that the Cl-terminated structures are more stable than the Cu-terminated configurations, and that the defective CuCl(110)–Cu structure is more stable than the stoichiometric CuCl(110) surface. The equilibrium shape of a cuprous chloride nanostructure terminated by low-index CuCl surfaces has also been predicted using a Wulff construction. It was found that the (110) facets dominate at low chlorine concentration. As the chlorine concentration is increased, however, the contributions of the (100) and (111) facets to the Wulff construction also increase giving the crystal a semi-prism shape. At high chlorine concentration, and close to the rich limit, the (111) facets were found to be the only contributors to the Wulff construction, resulting in prismatic nanocrystals.

Graphical abstract: Thermodynamic stability and structure of cuprous chloride surfaces: a DFT investigation

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Publication details

The article was received on 17 Nov 2014, accepted on 03 Feb 2015 and first published on 04 Feb 2015


Article type: Paper
DOI: 10.1039/C4CP05340K
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 7038-7045
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    Thermodynamic stability and structure of cuprous chloride surfaces: a DFT investigation

    I. A. Suleiman, M. W. Radny, M. J. Gladys, P. V. Smith, J. C. Mackie, E. M. Kennedy and B. Z. Dlugogorski, Phys. Chem. Chem. Phys., 2015, 17, 7038
    DOI: 10.1039/C4CP05340K

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