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; B.Z. Dlugogorski

doi:10.1039/c4cp05340k

Back

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

Journal article

Peer reviewed

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

Physical Chemistry Chemical Physics, Vol.17(10), pp.7038-7045

2015

DOI: https://doi.org/10.1039/c4cp05340k

Files and links (1)

url

Link to Published Version *Subscription may be requiredView

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.

Details

Title: Thermodynamic stability and structure of cuprous chloride surfaces: a DFT investigation
Authors/Creators: I.A. Suleiman (Author/Creator)
M.W. Radny (Author/Creator)
M.J. Gladys (Author/Creator)
P.V. Smith (Author/Creator)
J.C. Mackie (Author/Creator)
E.M. Kennedy (Author/Creator)
B.Z. Dlugogorski (Author/Creator)
Publication Details: Physical Chemistry Chemical Physics, Vol.17(10), pp.7038-7045
Publisher: Royal Society of Chemistry
Identifiers: 991005543429207891
Murdoch Affiliation: School of Engineering and Information Technology
Language: English
Resource Type: Journal article

UN Sustainable Development Goals (SDGs)

This output has contributed to the advancement of the following goals:

Source: InCites

Metrics

26 Record Views

7 Times Cited - Web of Science

InCites Highlights

These are selected metrics from InCites Benchmarking & Analytics tool, related to this output

Collaboration types: Domestic collaboration; International collaboration
Citation topics: 2 Chemistry; 2.15 Physical Chemistry; 2.15.123 Electronic Structures
Web Of Science research areas: Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ESI research areas: Chemistry