Structure and energetics of molecular point defects in ice Ih.
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.
de Koning
Maurice
M
Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, Unicamp, Caixa Postal 6165, 13083-970 Campinas, São Paulo, Brazil.
Antonelli
Alex
A
da Silva
Antonio J R
AJ
Fazzio
A
A