Abstract

Some features of the electron exchange between ions and a metal surface caused by its atomic structure are studied. The simulation is based on three-dimensional implementation of the wave-packet propagation method using pseudopotentials describing the metal at the atomic level. Three-dimensional pseudopotentials for the Cu(100), Cu(110), and Cu(111) surfaces, which reproduce well-known electron-exchange regularities well, are constructed using density functional theory. When considering the model “static” problem, it is shown that the lateral position of an ion weakly affects the main characteristics of the electron exchange and ion propagation along one of the directions in the crystal. However, three-dimensional pseudopotentials taking the atomic structure of the metal into account make it possible to obtain a more realistic picture of the electron transition than widely used one-dimensional model pseudopotentials. For example, when simulating grazing scattering with the use of one-dimensional pseudopotentials, the electron retains the parallel velocity component after the passing to the metal, which is contrary to fact. If three-dimensional potentials are used, then the parallel component of the electron velocity in the metal decreases, which is more correct.

中文翻译：

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由原子结构引起的离子与金属表面之间电子交换的一些特征

摘要

研究了由于其原子结构而引起的离子与金属表面之间电子交换的一些特征。该模拟基于波浪包传播方法的三维实现，该方法使用了在原子级描述金属的伪势。使用密度泛函理论构造了很好地再现众所周知的电子交换规律的Cu（100），Cu（110）和Cu（111）表面的三维伪势。当考虑模型“静态”问题时，表明离子的横向位置会弱影响电子交换和离子沿晶体中一个方向传播的主要特征。然而，考虑到金属的原子结构的三维伪电位使获得比广泛使用的一维模型伪电位更真实的电子跃迁图成为可能。例如，当使用一维伪势来模拟掠射散射时，电子在到达金属后仍保留平行速度分量，这与事实相反。如果使用三维电势，则金属中电子速度的平行分量会减小，这更正确。