“Hot-Atom” O2 Dissociation and Oxide Nucleation on Al(111)

Lucio Colombi Ciacchi and Mike C. Payne
Phys. Rev. Lett. 92, 176104 – Published 30 April 2004

Abstract

We propose an atomistic model for the nucleation of aluminum oxide on the Al(111) surface derived from first principles molecular dynamics simulations. The process begins with the dissociative adsorption of O2 molecules on the metal surface, which occurs via a “hot-atom” mechanism driven by the partial filling of the σ* antibonding molecular orbital of O2. During the subsequent hyperthermal motion, O atoms can be spontaneously incorporated underneath the topmost Al surface layer, initiating the nucleation of the oxide far below the saturation coverage of one (1×1) O adlayer.

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  • Received 30 December 2003

DOI:https://doi.org/10.1103/PhysRevLett.92.176104

©2004 American Physical Society

Authors & Affiliations

Lucio Colombi Ciacchi and Mike C. Payne

  • Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom

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Vol. 92, Iss. 17 — 30 April 2004

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