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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

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Volume 227, Issue 9-11


Toward Detection of Electron-Hole Pair Excitation in H-atom Collisions with Au(111): Adiabatic Molecular Dynamics with a Semi-Empirical Full-Dimensional Potential Energy Surface

Svenja M. Janke / Michele Pavanello / Geert-Jan Kroes
  • Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, 2300, The Netherlands
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/ Daniel Auerbach / Alec M. Wodtke
  • Institute for Physical Chemistry, Georg-August University of Göttingen, Tammannstr. 6, 37077, Germany
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/ Alexander Kandratsenka
  • Corresponding author
  • Institute for Physical Chemistry, Georg-August University of Göttingen, Tammannstr. 6, 37077, Germany
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Published Online: 2013-08-05 | DOI: https://doi.org/10.1524/zpch.2013.0411


We report an analytic potential energy surface (PES) based on several hundred DFT energies for H interacting with a Au(111) surface. Effective medium theory is used to fit the DFT data, which were obtained for the Au atoms held at their equilibrium positions. This procedure also provides an adequate treatment of the PES for displacements of Au atoms that occur during scattering of H atoms. The fitted PES is compared to DFT energies obtained from ab initio molecular dynamics trajectories. We present molecular dynamics simulations of energy and angle resolved scattering probabilities at five incidence angles at an incidence energy, Ei = 5 eV, and at a surface temperature, TS = 10 K. Simple single bounce trajectories are important at all incidence conditions explored here. Double bounce events also make up a significant fraction of the scattering. A qualitative analysis of the double-bounce events reveals that most occur as collisions of an H-atom with two neighboring surface gold atoms. The energy losses observed are consistent with a simple binary collision model, transferring typically less than 150 meV to the solid per bounce.

Keywords: H-atom Scattering; Effective Medium Theory; Potential Energy Surface; MD Simulations

About the article

Received: 2013-03-09

Published Online: 2013-08-05

Published in Print: 2013-11-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 227, Issue 9-11, Pages 1467–1490, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2013.0411.

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© 2013 by Walter de Gruyter Berlin Boston. This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. BY-NC-ND 4.0

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