Phonon and electron excitations in abstraction processes from metallic surfaces (Thesis defense)
https://dipc.ehu.eus/en/scientific-activities/joint-seminar-agenda/cfm/seminar863
https://dipc.ehu.eus/@@site-logo/dipc-logo.png
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
- Add to calendar
-
iCal
Subscribe to Newsletter

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.