New reconstructions of the (110) surface of rutile TiO2 predicted by an evolutionary method.
New reconstructions of the (110) surface of rutile TiO2 predicted by an evolutionary method.
复制标题
DOI：
10.1103/physrevlett.113.266101
复制
发表时间：
2014-12
影响因子：
8.6
通讯作者：
Qinggao Wang;A. Oganov;Q. Zhu;Xiang‐Feng Zhou
中科院分区：
文献类型：
--
作者：
Qinggao Wang;A. Oganov;Q. Zhu;Xiang‐Feng Zhou
金红石型TiO2（这种重要矿物和催化剂的主要表面）的（110）表面的重建使用进化方法进行了研究，解决了先前的争议。根据热力学条件的不同，可以观察到该表面的四种不同的稳定重构。我们证实了最近提出的“Ti2O3-（1×2）”和“Ti2O-（1×2）”重构，并预测了两个新的重构“Ti3O2-（1×2）”和“Ti3O3-（2×1）”，它们与实验结果相匹配。此外，我们发现表面电子态对重构很敏感，因此依赖于热力学条件。
Reconstructions of the (110) surface of rutile TiO2 (the dominant surface of this important mineral and catalyst) are investigated using the evolutionary approach, resolving previous controversies. Depending on thermodynamic conditions, four different stable reconstructions are observed for this surface. We confirm the recently proposed "Ti2O3-(1×2)" and "Ti2O-(1×2)" reconstructions and predict two new reconstructions "Ti3O2-(1×2)" and "Ti3O3-(2×1)," which match experimental results. Furthermore, we find that surface electronic states are sensitive to reconstructions and, therefore, depend on thermodynamic conditions.