Issue 44, 2011

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc

Abstract

Ordinary water ice forms under ambient conditions and has two polytypes, hexagonal ice (Ih) and cubic ice (Ic). From a careful comparison of proton ordering arrangements in Ih and Ic using periodic density functional theory (DFT) and diffusion Monte Carlo (DMC) approaches, we find that the most stable arrangement of water molecules in cubic ice is isoenergetic with that of the proton ordered form of hexagonal ice (known as ice XI). We denote this potential new polytype of ice XI as XIc and discuss a possible route for preparing ice XIc.

Graphical abstract: Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc

Supplementary files

Article information

Article type
Paper
Submitted
04 Aug 2011
Accepted
21 Sep 2011
First published
19 Oct 2011

Phys. Chem. Chem. Phys., 2011,13, 19788-19795

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc

Z. Raza, D. Alfè, C. G. Salzmann, J. Klimeš, A. Michaelides and B. Slater, Phys. Chem. Chem. Phys., 2011, 13, 19788 DOI: 10.1039/C1CP22506E

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