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Type: Artigo de periódico
Title: Structure And Energetics Of Molecular Point Defects In Ice Ih.
Author: de Koning, Maurice
Antonelli, Alex
da Silva, Antonio J R
Fazzio, A
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.
Citation: Physical Review Letters. v. 97, n. 15, p. 155501, 2006-Oct.
Rights: aberto
Identifier DOI: 
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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