Abstract Scattering of H and N atoms from W(100) surface has been theoretically studied by means of classical trajectories based on an electronically adiabatic potential energy surface (PES). The PES has been constructed by interpolation of density functional theory (DFT) calculations following a corrugation reducing procedure (CRP). Van der Waals interactions are taken into account by using the vdW-DF2 exchange- correlation functional. In the dynamics a special focus is made on the influence of energy release through surface atoms motion and electrons of the metal. Most part of the H-atoms sticking is mediated through penetration into the sub-surface area where electron-hole pairs excitation plays the major role. For N-atoms the sticking is mainly due to the coupling with lattice vibrations, as expected when considering heavy atoms. Adsorption and absorption processes have been characterized for both H/W(100) and N/W(100) exhibiting differences between those benchmark light and heavy atoms in interaction with metals.

中文翻译：

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H 和 N 在 W(100) 上的原子散射：晶格振动和电子激发对动力学的影响

摘要 已经通过基于电子绝热势能面 (PES) 的经典轨迹对 W(100) 表面的 H 和 N 原子的散射进行了理论研究。PES 是通过密度泛函理论 (DFT) 计算按照波纹减少程序 (CRP) 插值构建的。通过使用 vdW-DF2 交换相关函数考虑范德华相互作用。在动力学中，特别关注通过表面原子运动和金属电子释放能量的影响。大多数 H 原子粘附是通过渗透到电子-空穴对激发起主要作用的亚表面区域介导的。对于 N 原子，粘连主要是由于与晶格振动的耦合，正如考虑重原子时所预期的那样。