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Shaoqing Wang First-principles studies on the impact of proton disorder on physical properties of ice International Journal of Quantum Chemistry 113

Version of Record online: 16 MAR 2012 | DOI: 10.1002/qua.24033

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The impact of proton disorder on various physical properties of cubic Ic ice is studied by means of first-principles calculations. It is found that the dielectric polarization enhances the cohesion of H2O molecules. The disorder of electric dipole moments causes the increase of the valence bands and the decease of the direct energy bandgap.

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