Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen

Publikation: Arbeitspapier/Preprint › Preprint

Autoren

  • Marius Schulte
  • Irmgard Frank

Organisationseinheiten

Externe Organisationen

  • Ludwig-Maximilians-Universität München (LMU)
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Details

OriginalspracheEnglisch
PublikationsstatusElektronisch veröffentlicht (E-Pub) - 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.

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

Publikation: Arbeitspapier/Preprint › Preprint

Schulte, M., & Frank, I. (2012). Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen. Vorabveröffentlichung online. 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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