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 journalArticlepeer-review


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
Issue number10
Early online date4 Feb 2015
Publication statusPublished - 14 Mar 2015
Externally publishedYes


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