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Article Dans Une Revue Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces Année : 2021

Energy transfers in a weakly coupled gas-surface system: The scattering of CO from MgO(001)

Résumé

This work reports on quasi-classical dynamics simulations of the non-reactive scattering of CO from a prototypical cubic ionic surface. We shed light on the role of the incidence energy, the initial ro-vibrational state of impinging CO, and the effect of surface atom motion on the scattering behaviour of the molecules. Our results rely on a novel high-dimensional potential energy surface, which is fitted using a modified reactive bond order force field to reproduce reference energy data obtained from periodic embedding density functional theory. The scattering process is found to be strongly influenced by the anisotropy of the potential for CO impinging either from the C-end or O-end of the molecule. The distinct scattering features are significant at low incidence energies when surface atom motion is included in the simulations. This suggests that modelling energy transfer to phonons is very important to describe the dynamics of such weakly interacting systems.
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hal-03331151 , version 1 (03-02-2023)

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Paternité - Pas d'utilisation commerciale

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Kai Töpfer, Gernot Füchsel, Jean Christophe Tremblay. Energy transfers in a weakly coupled gas-surface system: The scattering of CO from MgO(001). Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2021, 706, pp.121767. ⟨10.1016/j.susc.2020.121767⟩. ⟨hal-03331151⟩
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