Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen

Research output: Working paper/Preprint › Preprint

Authors

  • Marius Schulte
  • Irmgard Frank

Research Organisations

External Research Organisations

  • Ludwig-Maximilians-Universität München (LMU)
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Details

Original languageEnglish
Publication statusE-pub ahead of print - 24 Aug 2012

Abstract

We present Car-Parrinello molecular dynamics simulations of the initial reaction steps leading to an inert oxide layer on aluminium. The mechanism of the reaction of the aluminium surface with single oxygen molecules is analysed. After adsorption at the surface the oxygen molecules dissociate at a femtosecond timescale and the atoms are chemisorbed at the surface at a distance of several angstrom. When the aluminium surface is exposed to higher oxygen pressure, a surface layer essentially consisting of threefold coordinated oxygen atoms starts to form.

Keywords

    physics.chem-ph, cond-mat.mtrl-sci

Cite this

Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen. / Schulte, Marius; Frank, Irmgard.
2012.

Research output: Working paper/Preprint › Preprint

Schulte, M., & Frank, I. (2012). Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen. Advance online publication. https://arxiv.org/abs/1208.4969
Schulte M, Frank I. Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen. 2012 Aug 24. Epub 2012 Aug 24.
Schulte, Marius ; Frank, Irmgard. / Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen. 2012.
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