Double-layer ice from first principles
Double-layer ice from first principles
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DOI：
10.1103/physrevb.95.094121
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发表时间：
2017-03-31
影响因子：
3.7
通讯作者：
Michaelides, Angelos
中科院分区：
文献类型：
--
作者：
Chen, Ji;Schusteritsch, Georg;Michaelides, Angelos
最近，基于透射电子显微镜实验报道了具有方形晶格结构的单层和多层冰的形成，重新引起了人们对受限二维冰的兴趣。在这里，我们报告了纳米限制中双层冰的系统密度泛函理论研究。给出了作为限制宽度和侧压力函数的相图。相图中包括蜂窝六方、方管、六方密堆积和屈曲菱形结构。然而，与实验观察相反，方形结构并不具有以下特征：我们最稳定的双层方形结构预计是亚稳态的。这项研究提供了对双层受限冰的相变的一般见解，并为石墨烯纳米毛细管实验中方形冰的稳定性提供了新的理论视角。
The formation of monolayer and multilayer ice with a square lattice structure has recently been reported on the basis of transmission electron microscopy experiments, renewing interest in confined two-dimensional ice. Here we report a systematic density functional theory study of double-layer ice in nanoconfinement. A phase diagram as a function of confinement width and lateral pressure is presented. Included in the phase diagram are honeycomb hexagonal, square-tube, hexagonal-close-packed, and buckled-rhombic structures. However, contrary to experimental observations, square structures do not feature: our most stable double-layer square structure is predicted to be metastable. This study provides general insight into the phase transitions of double-layer confined ice and a fresh theoretical perspective on the stability of square ice in graphene nanocapillary experiments.