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19788 Phys. Chem. Chem. Phys., 2011, 13, 1978819795 This journal is c the Owner Societies 2011 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 1978819795
 

Summary: 19788 Phys. Chem. Chem. Phys., 2011, 13, 19788­19795 This journal is c the Owner Societies 2011
Cite this: Phys. Chem. Chem. Phys., 2011, 13, 19788­19795
Proton ordering in cubic ice and hexagonal ice; a potential new ice
phase--XIcw
Zamaan Raza,ae
Dario Alfe` ,bef
Christoph G. Salzmann,c
Jir i´ Klimes ,ade
Angelos Michaelidesade
and Ben Slater*ae
Received 4th August 2011, Accepted 21st September 2011
DOI: 10.1039/c1cp22506e
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.
1 Introduction
Hexagonal ice is the most prevalent phase of ice on Earth,

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences