Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/103045
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.
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Rights: aberto
Identifier DOI: 10.1103/PhysRevLett.97.155501
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-33749559622&partnerID=40&md5=473e647b633500d2a7780bcf098e47f5
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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