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Type: Artigo de periódico
Title: Structure And Energetics Of Molecular Point Defects In Ice Ih
Author: De Koning M.
Antonelli A.
Da Silva A.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 200K although a crossover scenario in which the latter becomes favored below the melting point is conceivable. © 2006 The American Physical Society.
Rights: aberto
Identifier DOI: 10.1103/PhysRevLett.97.155501
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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