Ab initio studies of pristine and oxidized Cu3Au(100) and (111) surfaces

We review the previous literature and our recent work on first-principles studies of Cu 3 Au(100) and (111) surfaces, with focus on the segregation of atomic species to the surface at pristine conditions and in the presence of oxygen. In particular, the combined use of experimental and theoretical t...

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Bibliographic Details
Published in:Journal of materials science 2012-11, Vol.47 (21), p.7594-7600
Main Authors: Leitão, Alexandre A., Moreira, M. Dionízio, Dias, L. G., Silva, Alexander M., Capaz, Rodrigo B., Achete, C. A.
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry and Materials Science
Classical Mechanics
Crystallography and Scattering Methods
First principles
First Principles Computations
Literature reviews
Materials Science
Organic chemistry
Polymer Sciences
Segregations
Solid Mechanics
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Summary:We review the previous literature and our recent work on first-principles studies of Cu 3 Au(100) and (111) surfaces, with focus on the segregation of atomic species to the surface at pristine conditions and in the presence of oxygen. In particular, the combined use of experimental and theoretical tools to achieve chemical identification at an atomic level of the surface species is emphasized and discussed.
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-012-6468-1