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|Type:||Artigo de periódico|
|Title:||Structure And Energetics Of Molecular Point Defects In Ice Ih.|
|Author:||de Koning, Maurice|
da Silva, Antonio J R
|Abstract:||We present a first-principles study of the molecular vacancy and three distinct molecular interstitial structures in ice Ih. The results indicate that, due to its bonding to the surrounding hydrogen-bond network, the bond-center (Bc) configuration is the favored molecular interstitial in ice Ih. A comparison between the vacancy and the Bc interstitial suggests that the former is the predominant molecular point defect for T approximately < 200K although a crossover scenario in which the latter becomes favored below the melting point is conceivable.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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