Combined first-principles-Monte Carlo analysis to evaluate the effect of surface hydrogen on the secondary electron yield of nickel

Abstract

Secondary electron yield (SEY) modeling of Ni(110) surface has been carried out with and without the inclusion of wavevector-dependent harmonic corrections (which alter both the inelastic mean free path and stopping power) and is compared to available experimental data. The correction is shown to improve predictions of the inelastic electron mean free path in Ni and yield better agreement with experimental SEY data. It is found that the SEY is strongly dependent on the presence of adsorbates on surfaces. An increase of hydrogen on the surface, for example, is predicted to result in a significant enhancement in the secondary electron yield, with the positional placement of hydrogen layers on or near the Ni surface influencing the SEY. Using first-principles calculations, the permittivities work function and adsorption energy of various Ni systems have also been calculated, and have shown to compare favorably with available experimental data, and have been used in the present Monte Carlo calculations of electron transport.