CNRS, ISM, UMR5255, F-33400 Talence, France.
Instituto de Física Rosario (IFIR) CONICET-UNR, Esmeralda y Ocampo, 2000 Rosario, Argentina.
J Chem Phys. 2017 Sep 28;147(12):121103. doi: 10.1063/1.4997127.
Adiabatic and non-adiabatic quasiclassical molecular dynamics simulations are performed to investigate the role of the crystal face on hot-atom abstraction of H adsorbates by H scattering from covered W(100) and W(110). On both cases, hyperthermal diffusion is strongly affected by the energy dissipated into electron-hole pair excitations. As a result, the hot-atom abstraction is highly reduced in favor of adsorption at low incidence energy and low coverages, i.e., when the mean free path of the hyperthermal H is typically larger. Qualitatively, this reduction is rather similar on both surfaces, despite at such initial conditions, the abstraction process involves more subsurface penetration on W(100) than on W(110).
采用非绝热和绝热准经典分子动力学模拟方法，研究了晶面在 H 原子从覆盖的 W(100)和 W(110)表面散射过程中对 H 吸附物的热原子抽取反应中的作用。在这两种情况下，超热扩散强烈地受到电子-空穴对激发中耗散能量的影响。结果，在低入射角能量和低覆盖率下（即当超热 H 的平均自由程通常较大时），热原子抽取反应大大减少，有利于吸附。定性地说，尽管在这种初始条件下，W(100)表面上的抽取过程比 W(110)表面上涉及更多的次表面穿透，但在两种表面上，这种减少非常相似。
