Open AccessCommunication: Hot-atom abstraction dynamics of hydrogen from tungsten surfaces: The role of surface structure
Author(s) -
Oihana Galparsoro,
H. F. Busnengo,
J. I. Juaristi,
C. Crespos,
M. Alducin,
P. Larrégaray
Publication year - 2017
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4997127
Subject(s) - adiabatic process , tungsten , atom (system on chip) , hydrogen atom abstraction , surface diffusion , hydrogen , energetics , molecular dynamics , hydrogen atom , atomic physics , adsorption , scattering , chemical physics , materials science , chemistry , molecular physics , physics , computational chemistry , thermodynamics , optics , computer science , embedded system , alkyl , metallurgy , organic chemistry
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).
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