Thermodynamic stability and structure of cuprous chloride surfaces

A DFT investigation

Ibrahim A. Suleiman, Marian W. Radny, Michael J. Gladys, Phillip V. Smith, John C. Mackie, Eric M. Kennedy, Bogdan Z. Dlugogorski

Research output: Contribution to journalArticleResearchpeer-review

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.

Original languageEnglish
Pages (from-to)7038-7045
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number10
Early online date4 Feb 2015
DOIs
Publication statusPublished - 14 Mar 2015
Externally publishedYes

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Chlorine
Discrete Fourier transforms
chlorine
flat surfaces
Thermodynamic stability
chlorides
thermodynamics
Prisms
Nanocrystals
prisms
Density functional theory
Nanostructures
nanocrystals
Thermodynamics
density functional theory
Crystals
configurations
crystals
cuprous chloride

Cite this

Suleiman, I. A., Radny, M. W., Gladys, M. J., Smith, P. V., Mackie, J. C., Kennedy, E. M., & Dlugogorski, B. Z. (2015). Thermodynamic stability and structure of cuprous chloride surfaces: A DFT investigation. Physical Chemistry Chemical Physics, 17(10), 7038-7045. https://doi.org/10.1039/c4cp05340k
Suleiman, Ibrahim A. ; Radny, Marian W. ; Gladys, Michael J. ; Smith, Phillip V. ; Mackie, John C. ; Kennedy, Eric M. ; Dlugogorski, Bogdan Z. / Thermodynamic stability and structure of cuprous chloride surfaces : A DFT investigation. In: Physical Chemistry Chemical Physics. 2015 ; Vol. 17, No. 10. pp. 7038-7045.
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Suleiman, IA, Radny, MW, Gladys, MJ, Smith, PV, Mackie, JC, Kennedy, EM & Dlugogorski, BZ 2015, 'Thermodynamic stability and structure of cuprous chloride surfaces: A DFT investigation', Physical Chemistry Chemical Physics, vol. 17, no. 10, pp. 7038-7045. https://doi.org/10.1039/c4cp05340k

Thermodynamic stability and structure of cuprous chloride surfaces : A DFT investigation. / Suleiman, Ibrahim A.; Radny, Marian W.; Gladys, Michael J.; Smith, Phillip V.; Mackie, John C.; Kennedy, Eric M.; Dlugogorski, Bogdan Z.

In: Physical Chemistry Chemical Physics, Vol. 17, No. 10, 14.03.2015, p. 7038-7045.

Research output: Contribution to journalArticleResearchpeer-review

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Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Kennedy EM et al. Thermodynamic stability and structure of cuprous chloride surfaces: A DFT investigation. Physical Chemistry Chemical Physics. 2015 Mar 14;17(10):7038-7045. https://doi.org/10.1039/c4cp05340k