论文标题
双层冰中的短距离亚稳态缺陷
A short-range metastable defect in the double layer ice
论文作者
论文摘要
尽管水的相广泛研究了是否存在缺陷，但仅在本地扭曲了仍在争论的结构。在这里，我们报告了在AU（111）表面的双层冰中显示的局部5775缺陷阶段，这是一个具有5元和7元环的亚稳态结构，与完美的六边形相比。在不改变冰的氢键的情况下，缺陷仅引入0.08Å的分子位移，相互作用能量在缺陷区域之外变化3.27％。这种缺陷也没有AU支持，但会导致较大的晶格松弛或较小的相互作用能量变化。过高的障碍以及低量子隧道和热力学概率阻碍了通过后生长异构化从完美到缺陷结构形成缺陷的。这一发现表明缺陷冰是稳定的，并且可以在冰生长阶段形成缺陷。
Although the phase of water has extensively investigated whether there exists a defect distorting only locally the structure still under debate. Here we report a localized 5775 defect phase presented in the double layer ice on the Au (111) surface, which is a metastable structure with 5- and 7-membered rings compared with a perfect hexagonal one. Without altering the total number of the hydrogen bonds of the ice, the defect only introduces 0.08 Å molecular displacement and 3.27% interaction energy change outside the defected area. Such defect also exists without Au support but causes a larger lattice relaxation or smaller interaction energy change. The excessively high barrier as well as the low quantum tunneling and thermodynamic probabilities hinder the formation of the defect by post-grown isomerization from the perfect to the defected structure. This finding indicates that the defected ice is stable, and the defect can be formed during the ice growth stage.
