Phonon and electron excitations in abstraction processes from metallic surfaces (Thesis defense)

CFM Seminars

Speaker

Oihana Galparsoro (CFM, Gas/solid interfaces group)

When

2016/12/14
12:30

Place

Auditorium of the Centro de Fisica de Materiales, Paseo Manuel de Lardizabal 5, Donostia-San Sebastián

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The rationalization of elementary processes at surfaces is of prime importance for numerous natural and technological areas. From a fundamental point of view, the way the energy concomitant to any chemical reaction is distributed among the desorbing molecules degrees-of-freedom and the surface is far from being fully pictured. In this work, quasiclassical molecular dynamics (QCT) simulations have been carried out to investigate this issue for the recombination of H2 and N2 resulting from atomic adsorbate abstraction by atom scattering off the W(100) and W(110) covered surfaces, these processes being of relevance in plasma-wall interactions. Potential energy surfaces, built from density functional (DFT) theory calculations, have been used to simulate, within the framework of classical dynamics (including semi-classical corrections), the subpicosecond Eley-Rideal and Hot-Atom processes. The implementation of effective models to account for energy dissipation to surface phonons and electron-hole pair excitations, have allowed to rationalize the non-adidabatic dynamics of atom abstraction at metal surfaces.