Monolayer ice.
Monolayer ice.
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DOI：
10.1103/physrevlett.91.025502
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发表时间：
2003
影响因子：
8.6
通讯作者：
R. Zangi;A. Mark
中科院分区：
文献类型：
--
作者：
R. Zangi;A. Mark
我们报告的结果，从分子动力学模拟水的限制和在环境条件下，预测一阶冻结过渡从单层的液态水单层冰引起的限制平行板之间的距离增加。由于平板的几何形状与水的sp（3）杂化氧的四面体排列不相容，因此冻结耦合到线性屈曲转变。通过利用分子在屈曲相中的有序面外位移，使氢键的扭曲最小化。
We report results from molecular dynamics simulations of water under confinement and at ambient conditions that predict a first-order freezing transition from a monolayer of liquid water to a monolayer of ice induced by increasing the distance between the confining parallel plates. Since a slab geometry is incompatible with a tetrahedral arrangement of the sp(3) hybridized oxygen of water, the freezing is coupled to a linear buckling transition. By exploiting the ordered out-of-plane displacement of the molecules in the buckled phase the distortion of the hydrogen bonds is minimized.