Regensburg 2019 – scientific programme

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O: Fachverband Oberflächenphysik

O 97: Ultrafast Electron Dynamics at Surfaces and Interfaces III

O 97.7: Talk

Friday, April 5, 2019, 12:00–12:15, H16

Resonant charge transfer and energy dissipation during scattering of H⁺/Al(111) studied with TDDFT and adiabatic GGA — •Lukas Deuchler, Christopher Makait, and Eckhard Pehlke — Institut für Theoretische Physik und Astrophysik, CAU Kiel, Germany

Ab initio molecular dynamic simulations employing time-dependent density functional theory to describe the electron dynamics combined with Ehrenfest dynamics for the nuclei [1] within the limitation due to the approximate XC potential facilitate the investigation of resonant charge transfer during ion neutralization and electron-hole pair excitation at surfaces [2]. We have studied the scattering of hyperthermal H⁺ and H/Al(111) (for which experimental [3] and theoretical [4,5] results are available for comparison). Simulations have been performed with the code octopus [1] by A. Rubio et al. Charge and energy transfer and the excitation spectra have been compared for H⁺ and H impinging on the Al substrate. Tight-binding simulations [6] with input derived from TDDFT are capable of reproducing the charge transfer dynamics. In-detail analysis of the simulation results allows to pinpoint remaining open questions.

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

[2] Zhao et al., Phys Condens Matter 27, 025401 (2015),

[3] Winter, Phys Condens Matter 8, 10149 (1996),

[4] Merino et al., Phys Rev B 54, 15 (1996),

[5] Lindenblatt et al., Nucl Instrum Meth Phys B 246, 333 (2006),

[6] Brako and Newns, Vacuum 32, 1 (1982).