论文标题
从头开始描述大型电场的债券破坏
Ab initio Description of Bond-Breaking in Large Electric Fields
论文作者
论文摘要
强（$ 10^{10} $ v/m）能够诱导原子键破坏的电场代表了表面化学的强大工具。但是，由于缺乏合适的工具来探测其相关的原子尺度机制，因此很难预测它们的确切效果。在这里，我们引入了一种通用的偶极校正，以用于控制板两侧的电场的带电重复slab模型，从而对现场诱导的破坏债券发生的事件进行直接理论处理。作为原型应用，我们考虑从扭结的W表面蒸发场。我们揭示了可以通过应用场的大小选择的两个定性不同的解吸机制。
Strong ($10^{10}$ V/m) electric fields capable of inducing atomic bond-breaking represent a powerful tool for surface chemistry. However, their exact effects are difficult to predict due to a lack of suitable tools to probe their associated atomic-scale mechanisms. Here we introduce a generalized dipole correction for charged repeated-slab models that controls the electric field on both sides of the slab, thereby enabling direct theoretical treatment of field-induced bond-breaking events. As a prototype application, we consider field evaporation from a kinked W surface. We reveal two qualitatively different desorption mechanisms that can be selected by the magnitude of the applied field.
