Physics of AmoRphous and Inorganic Solids Laboratory (PARISlab), University of California, Los Angeles, California 90095-1593, USA.
Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, Doha, Qatar.
J Chem Phys. 2018 Sep 7;149(9):094501. doi: 10.1063/1.5042783.
Amorphous TiO (a-TiO) could offer an attractive alternative to conventional crystalline TiO phases for photocatalytic applications. However, the atomic structure of a-TiO remains poorly understood with respect to that of its crystalline counterparts. Here, we conduct some classical molecular dynamics simulations of a-TiO based on a selection of empirical potentials. We show that, on account of its ability to dynamically assign the charge of each atom based on its local environment, the second-moment tight-binding charge equilibration potential yields an unprecedented agreement with available experimental data. Based on these simulations, we investigate the degree of order and disorder in a-TiO. Overall, the results suggest that a-TiO features a large flexibility in its local topology, which may explain the high sensitivity of its structure to the synthesis method being used.
非晶态 TiO（a-TiO）可为光催化应用提供一种有吸引力的替代传统晶态 TiO 相的选择。然而，相对于其晶态对应物，a-TiO 的原子结构仍未得到很好的理解。在这里，我们基于一些经验势进行了一些经典的分子动力学模拟 a-TiO。我们表明，由于其能够根据局部环境动态分配每个原子的电荷的能力，二阶紧束缚电荷平衡势与现有的实验数据达到了前所未有的一致性。基于这些模拟，我们研究了 a-TiO 中的有序和无序程度。总的来说，结果表明，a-TiO 在其局部拓扑结构上具有很大的灵活性，这可能解释了其结构对所使用的合成方法的高敏感性。
