Proton dynamics in high-pressure ice-VII from density functional theory

Abstract

Using a density-functional-theory-based approach, we explore the symmetrization and proton dynamics in ice-VII, for which recent high-pressure NMR experiments indicate significant proton dynamics in the pressure-range of $20-95$ GPa. We directly sample the potential seen by the proton and find a continuous transition from double- to single-well character over the pressure range of 2 to 130 GPa accompanied by proton dynamics in agreement with the NMR experiments.

7 pages, 6 figures

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Cited by in corpus (1)

• Absence of proton tunneling during the hydrogen bond symmetrization in $\delta$-AlOOH