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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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Bibliografiske detaljer
Udgivet i:Sci Rep
Main Authors: Kvashnin, Alexander G., Kvashnin, Dmitry G., Oganov, Artem R.
Format: Artigo
Sprog:Inglês
Udgivet: Nature Publishing Group UK 2019
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Online adgang: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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