Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/75454
Type: Artigo
Title: Structure and energetics of molecular point defects in ice Ih
Author: Koning, Maurice de
Antonelli, Alex
Silva, Antonio J. R. da
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.
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.
Subject: Gelo
Ligação de hidrogênio
Defeitos pontuais
Country: Estados Unidos
Editor: American Physical Society
Citation: Physical Review Letters. Amer Physical Soc, v. 97, n. 15, 2006.
Rights: aberto
Identifier DOI: 10.1103/PhysRevLett.97.155501
Address: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.97.155501
Date Issue: 2006
Appears in Collections:IFGW - Artigos e Outros Documentos

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