论文标题
$ z = 1-92 $的原子中原子模型的电子摩擦系数
Electronic friction coefficients from the atom-in-jellium model for $Z=1-92$
论文作者
论文摘要
Born-Oppenheimer近似的分解是金属表面上化学动力学的重要主题。在这种情况下，最常用的“工作马”是电子摩擦理论，通常依赖于从80年代初期根据jellom-in-jellium模型从80年代初计算得出的摩擦系数。但是，结果仅适用于有限的jellium密度和元素（$ z = 1-18 $）。在这项工作中，通过研究整个元素周期表的相应摩擦系数（$ z = 1-92 $）来重新审视这些计算。此外，提出了通过在广义梯度近似（GGA）水平上包括电子密度梯度获得的摩擦系数。最后，我们表明自旋极化和相对论效应可能会对某些元素对这些摩擦系数产生可观的影响。
The break-down of the Born-Oppenheimer approximation is an important topic in chemical dynamics on metal surfaces. In this context, the most frequently used "work-horse" is electronic friction theory, commonly relying on friction coefficients obtained from density functional theory (DFT) calculations from the early 80s based on the atom-in-jellium model. However, results are only available for a limited set of jellium densities and elements ($Z=1-18$). In this work, these calculations are revisited by investigating the corresponding friction coefficients for the entire periodic table ($Z=1-92$). Furthermore, friction coefficients obtained by including the electron density gradient on the Generalized Gradient Approximation (GGA) level are presented. Finally, we show that spin polarization and relativistic effects can have sizeable effects on these friction coefficients for some elements.
