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Chlorination of the Cu(110) Surface and Copper Nanoparticles: A Density Functional Theory Study

Suleiman, I.A., Radny, M.W., Gladys, M.J., Smith, P.V., Mackie, J.C., Kennedy, E.M. and Dlugogorski, B.Z. (2011) Chlorination of the Cu(110) Surface and Copper Nanoparticles: A Density Functional Theory Study. The Journal of Physical Chemistry C, 115 (27). pp. 13412-13419.

Link to Published Version: http://dx.doi.org/10.1021/jp2036372
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Abstract

The interaction of atomic chlorine with theCu(110) surface is studiedusing density functional theory and ab initio atomistic thermodynamics. The calculated surface free energies of differentCl/Cu(110) structures as a function of chlorine chemical potential show that under ultrahigh-vacuum conditions, the c(2× 2)-Cl structure is the most stable for coverages up to and including 1/2 ML, whereas the (2 × 3)-Cl and (1 × 4)-Cl configurations are the most stable at 2/3 and 3/4 ML coverages, respectively. It is also shown that although there are thermodynamically stable geometries for high (1 ML) coverage of Cl, these structures are only kinetically accessible. The morphology of a copper nanostructure terminated by low-index Cu surfaces in a chlorine environment has been predicted using a Wulff construction. It is found that the (111) facets dominate at low chlorine concentration, but as the chlorine concentration is increased, the (100) planes become predominant, resulting in a cubical crystal shape.

Publication Type: Journal Article
Publisher: American Chemical Society
Copyright: © 2011 American Chemical Society.
URI: http://researchrepository.murdoch.edu.au/id/eprint/26235
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