Regensburg 2025 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 47: Poster Electron-driven Processes

O 47.2: Poster

Dienstag, 18. März 2025, 18:00–20:00, P2

Spin effects in ultrafast non-equilibrium dynamics at surfaces — •Ash Baldwin and Reinhard J. Maurer — University of Warwick, Coventry, United Kingdom

Energy, charge, and spin transfer are important factors in modelling ultrafast gas-surface dynamics such as hyperthermal scattering and light-driven dynamics at surfaces. In particular, on metal surfaces, nonadiabatic energy dissipation is an important energy transfer channel in atomic and molecular dynamics at surfaces. In cases of adsorbates with unpaired spin, an additional question arises if and under which conditions the spin moment of the adsorbate survives the scattering event. The challenge lies in capturing the explicit electron correlation in the electronic structure and its effect on the coupled electron-nuclear motion, which mean-field dynamics methods cannot fully capture.

Here, we model the fate of adsorbate spin during scattering from a metal surface using the Newns-Anderson model. We go beyond previous works by simulating the nuclear dynamics beyond mean-field Ehrenfest dynamics, using stochastic trajectory surface hopping methods. Our model is applied to study the spin survival probability of hydrogen atoms on copper and platinum as a function of various model parameters and initial conditions such as the adsorbate kinetic energy and the adsorbate-metal coupling strength to identify the regime in which a finite spin survival probability can be measured.

Keywords: Ultrafast dynamics; Non-equilibrium dynamics; Electron Coupling; Hyperthermal scattering; Surface Chemistry