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

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)-C...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-03, Vol.17 (1), p.738-745
Main Authors: Suleiman, Ibrahim A, Radny, Marian W, Gladys, Michael J, Smith, Phillip V, Mackie, John C, Kennedy, Eric M, Dlugogorski, Bogdan Z
Format: Article
Language:English
Subjects:
CHLORIDES
Chlorine
Construction
CRYSTAL STRUCTURE
Crystals
Density functional theory
Nanocrystals
Physical chemistry
Stability
THERMODYNAMIC PROPERTIES
Thermodynamics
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Summary: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. Using DFT calculations, we report the geometries and energetics of the ideal and defective low index CuCl surfaces, and show that CuCl nanoparticles have a prismatic shape in a Cl-rich environment.
ISSN:1463-9076
1463-9084
DOI:10.1039/c4cp05340k