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Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory

School of Chemical and Bioprocess Engineering University College Dublin, Belfield, Dublin 4, Ireland
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Crystals 2020, 10(1), 40; https://doi.org/10.3390/cryst10010040
Received: 18 December 2019 / Revised: 8 January 2020 / Accepted: 15 January 2020 / Published: 16 January 2020
(This article belongs to the Section Crystalline Materials)
In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank the reported ice polymorphs in order of energetic stability, using high-level quantum-chemical calculations, primarily in the guise of sophisticated Density-Functional Theory (DFT) approaches. In the absence of applied pressure, ice Ih is predicted to be energetically more stable than ice Ic, and TIP4P-predicted results and ranking compare well with the results obtained from DFT calculations. However, perhaps not unexpectedly, the deviation between TIP4P- and DFT-calculated results increases with applied external pressure. View Full-Text
Keywords: crystal-structure prediction; basin-hopping methods; density-functional theory; many-body dispersion crystal-structure prediction; basin-hopping methods; density-functional theory; many-body dispersion
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Samanta, P.K.; Burnham, C.J.; English, N.J. Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory. Crystals 2020, 10, 40.

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