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- W1964015106 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." @default.
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- W1964015106 date "2006-10-09" @default.
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- W1964015106 title "Structure and Energetics of Molecular Point Defects in Ice<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mi mathvariant=normal>I</mml:mi><mml:mi>h</mml:mi></mml:msub></mml:math>" @default.
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- W1964015106 doi "https://doi.org/10.1103/physrevlett.97.155501" @default.
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