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O: Fachverband Oberflächenphysik

O 92: Poster Session - Ultrafast Electron Dynamics at Surface and Interfaces II

O 92.1: Poster

Mittwoch, 18. März 2020, 18:15–20:00, P2/1OG

Electronic energy transfer during scattering of H⁺/Al(111) studied with TDDFT-MD and adiabatic GGA — •Lukas Deuchler and Eckhard Pehlke — Institut für Theoretische Physik und Astrophysik, CAU Kiel, 24098 Kiel, Germany

In order to quantify the electronic energy transfer that occurs during the scattering of hyperthermal H⁺ ions incident on the on-top position of an Al(111) surface, Ehrenfest molecular dynamics simulations based on time-dependent density functional theory have been performed. The Al-surface is represented by a cluster geometry. We have used the Octopus code [1] by A. Rubio et al. Scattering and charge transfer of H⁺ at Al surfaces has been studied experimentally and theoretically since long [2-4]. Here we extend our previous TDDFT-MD simulations of the charge transfer [4] and demonstrate how the electronic energy transfer (and thus the kinetic energy of the scattered hydrogen) is linked to the distance where the charge transfer occurs.

[1] X. Andrade et al., Phys. Chem. Chem. Phys. 17, 31371 (2015).

[2] H. Winter, J. Phys.: Condens Matter 8, 10149 (1996).

[3] J. Merino et al., Phys. Rev. B 54, 10959 (1996).

[4] J. Merino et al., Phys. Rev. B 57, 1947 (1998).

[5] N. Schlünzen et al., Contrib. Plasma Phys. e201800184 (2019).