Issue 44, 2011
From the journal:

Physical Chemistry Chemical Physics

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

Zamaan Raza,ae   Dario Alfè,bef   Christoph G. Salzmann,c   Jiří Klimeš,ade   Angelos Michaelidesade  and  Ben Slater*ae  

* Corresponding authors

a Department of Chemistry, University College London, 20 Gordon Street, London, UK
E-mail: zamaan.raza.09@ucl.ac.uk, b.slater@ucl.ac.uk

b Department of Earth Sciences, University College London, Gower Street, London, UK

c Department of Chemistry, Durham University, South Road, Durham, UK

d London Centre for Nanotechnology, 17-19 Gordon Street, London, UK

e Thomas Young Centre, University College London, London, United Kingdom

f Department of Physics and Astronomy, University College London, London, United Kingdom

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

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Article information

DOI
https://doi.org/10.1039/C1CP22506E
Article type
Paper
Submitted
04 Aug 2011
Accepted
21 Sep 2011
First published
19 Oct 2011

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

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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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