Department of Chemistry, University College London, London, WC1H 0AJ, UK.
Phys Chem Chem Phys. 2011 Nov 28;13(44):19788-95. doi: 10.1039/c1cp22506e. Epub 2011 Oct 19.
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.
普通水冰在环境条件下形成，具有两种多型体，六方冰 (Ih) 和立方冰 (Ic)。通过使用周期性密度泛函理论 (DFT) 和扩散蒙特卡罗 (DMC) 方法仔细比较 Ih 和 Ic 中的质子有序排列，我们发现立方冰中水分子的最稳定排列与质子有序的六方冰 (称为冰 XI) 的排列等能量。我们将这种潜在的新冰 XI 多型体命名为 XIc，并讨论了制备 XIc 的可能途径。
