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Type: Artigo de periódico
Title: Structure and energetics of molecular point defects in ice I-h
Author: de Koning, M
Antonelli, A
da Silva, AJR
Fazzio, A
Abstract: We present a first-principles study of the molecular vacancy and three distinct molecular interstitial structures in ice I-h. 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 I-h. A comparison between the vacancy and the Bc interstitial suggests that the former is the predominant molecular point defect for T less than or similar to 200K although a crossover scenario in which the latter becomes favored below the melting point is conceivable.
Country: EUA
Editor: Amer Physical Soc
Rights: aberto
Identifier DOI: 10.1103/PhysRevLett.97.155501
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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