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Point defects at the ice (0001) surface

Using density functional theory we investigate whether intrinsic defects in ice surface segregate. We predict that hydronium, hydroxide, and the Bjerrum L- and D-defects are all more stable at the surface. However, the energetic cost to create a D-defect at the surface and migrate it into the bulk c...

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Autori principali: Watkins, Matthew, VandeVondele, Joost, Slater, Ben
Natura: Artigo
Lingua:Inglês
Pubblicazione: National Academy of Sciences 2010
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC2906571/
https://ncbi.nlm.nih.gov/pubmed/20615938
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1001087107
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