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Non-adiabatic Effects at Surfaces Simulated with TDDFT Molecular Dynamics

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Dynamics of Gas-Surface Interactions

Part of the book series: Springer Series in Surface Sciences ((SSSUR,volume 50))

Abstract

When an atom or a molecule is scattered at a metal surface, or chemically reacts with the surface, part of its energy can be transferred into electron-hole pair excitations. Molecular dynamics simulations based on time-dependent density functional theory for the electrons and Ehrenfest dynamics for the nuclei both yield the amount of energy transferred into electronic excitations and help to unravel the particular mechanisms of electronic energy dissipation. Results for H-atoms interacting with an Al-surface, and for the vibrational electron-hole pair coupling in case of HCl-molecules vibrating in front of an Al-surface exemplify the approach.

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Acknowledgements

We are grateful to M. Lindenblatt, J. van Heys, G. Krugel, D. Diesing, H. Nienhaus, P. Kratzer, D. Bird, and M. Mizielinski for many enlightening discussions. Part of this research has been supported by the Sonderforschungsbereich 616 at the Universität Essen and by the Deutsche Forschungsgemeinschaft. Support by the Rechenzentrum der Universität Kiel is gratefully acknowledged.

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  1. Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel, 24098, Kiel, Germany

    Michael Grotemeyer & Eckhard Pehlke

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  1. Michael Grotemeyer
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  2. Eckhard Pehlke
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Correspondence to Michael Grotemeyer .

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  1. , Centro de Física de Materiales, CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, Donostia-San Sebastián, 20018, Spain

    Ricardo Díez Muiño

  2. , Instituto de Física Rosario, CONICET-UNR, 27 de Febrero 210, Rosario, 2000, Argentina

    Heriberto Fabio Busnengo

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Grotemeyer, M., Pehlke, E. (2013). Non-adiabatic Effects at Surfaces Simulated with TDDFT Molecular Dynamics. In: Díez Muiño, R., Busnengo, H. (eds) Dynamics of Gas-Surface Interactions. Springer Series in Surface Sciences, vol 50. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-32955-5_12

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