Proton ordering in cubic ice and hexagonal ice; a potential new ice phase--XIc.
Proton ordering in cubic ice and hexagonal ice; a potential new ice phase--XIc.
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DOI：
10.1039/c1cp22506e
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发表时间：
2011-11
期刊：
影响因子：
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通讯作者：
Z. Raza;D. Alfé;C. Salzmann;J. Klimeš;A. Michaelides;B. Slater
中科院分区：
文献类型：
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作者：
Z. Raza;D. Alfé;C. Salzmann;J. Klimeš;A. Michaelides;B. Slater
普通的水冰在环境条件下形成，有两种多型，六边形冰（Ih）和立方冰（Ic）。利用周期密度泛函数理论（DFT）和扩散蒙特卡罗（DMC）方法对Ih和Ic中的质子有序排列进行了仔细比较，我们发现立方冰中最稳定的水分子排列与六边形冰（称为冰XI）的质子有序排列是等能的。我们将这种潜在的新型多型冰命名为XIc，并讨论了制备XIc冰的可能途径。
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.