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

被引：60

作者：

Raza, Zamaan ^{[1
,5
]}

Alfe, Dario ^{[2
,5
,6
]}

Salzmann, Christoph G. ^{[3
]}

Klimes, Jiri ^{[1
,4
,5
]}

Michaelides, Angelos ^{[1
,4
,5
]}

Slater, Ben ^{[1
,5
]}

机构：

[1] UCL, Dept Chem, London WC1H 0AJ, England

[2] UCL, Dept Earth Sci, London WC1E 6BT, England

[3] Univ Durham, Dept Chem, Durham DH1 3LE, England

[4] London Ctr Nanotechnol, London WC1H 0AH, England

[5] UCL, Thomas Young Ctr, London WC1E 6BT, England

[6] UCL, Dept Phys & Astron, London WC1E 6BT, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2011年 / 13卷 / 44期

基金：

英国工程与自然科学研究理事会; 欧洲研究理事会;

关键词：

DENSITY-FUNCTIONAL CALCULATIONS; LOW-TEMPERATURE; WATER; TRANSITION; HYDROGEN; PSEUDOPOTENTIALS; LIQUID; IH; TRANSFORMATIONS; CRYSTALLIZATION;

D O I：

10.1039/c1cp22506e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：19788 / 19795

页数：8

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