Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/197031
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.
Rights: aberto
Identifier DOI: 
Address: http://www.ncbi.nlm.nih.gov/pubmed/17155333
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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