H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.

Abstract

Molecular dynamics with electronic friction (MDEF) at the level of the local density friction approximation (LDFA) has been applied to describe electronically non-adiabatic energy transfer accompanying H atom collisions with many solid metal surfaces.

Vibrational energy transfer in collisions of molecules with metal surfaces

“…Due to its simplicity and computational efficiency the LDFA has become very popular when solving problems that rely on eqn (5). It has been particularly successful in problems of atomic scattering from metals -the translational energy loss spectra calculated in the framework of this approach agree well with the measured ones in the case of H(D) atom scattering from a series of transition metal surfaces [94][95][96][97][98][99] and from the oxygen-covered Pt (111). 100 See ref.…”

Spiers Memorial Lecture: New directions in molecular scattering

“…5; 349 work performed with this instrument has been recently reviewed. 348 H scattering has been performed from solid surfaces composed of metals, [350][351][352][353][354][355] adsorbate-modied metals, 356 semiconductors 357,358 and graphene 359,360 grown on a number of substrates. The simplest example so far studied with this instrument is that of H scattering from a cryogenic Xe solid surface at an incidence energy of 2.76 eV.…”

Inelastic scattering of hydrogen atoms off pristine and hydrogen-covered W(100) surfaces

“…Nevertheless, random forces have been found to play a major role, for instance, in surface elementary processes triggered by intense laser pulses, causing electrons to be heated up to a few thousands of Kelvin 41,46-52 . Moreover, the random term noticeably influences the energy loss spectra of hydrogen atoms scattering off clean metal surfaces, even at room temperature 24,53 . The effect of energy dissipation to surface phonons is ignored here, due to the aforementioned predominance of energy transfer to ehp in the early relaxation of hydrogen on metals 19,20,42,43,54,55 .…”