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Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction

We have predicted stable reconstructions of the (100) and (111) surfaces of NaCl using the global optimization algorithm USPEX. Several new reconstructions, together with the previously reported ones, are found. For the cleaved bare (100) surface, pure Na and pure Cl are the only stable surface phas...

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Détails bibliographiques
Publié dans:Sci Rep
Auteurs principaux: Kvashnin, Alexander G., Kvashnin, Dmitry G., Oganov, Artem R.
Format: Artigo
Langue:Inglês
Publié: Nature Publishing Group UK 2019
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC6776646/
https://ncbi.nlm.nih.gov/pubmed/31582761
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-019-50548-8
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