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Updated: Aug 19, 2026

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Published on: July 4, 2016
Dissociation of O2 at Al(111): the role of spin selection rules
Jörg Behler1, Bernard Delley, Sönke Lorenz
1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
Abstract:
A most basic and puzzling enigma in surface science is the description of the dissociative adsorption of O(2) at the (111) surface of Al. Already for the sticking curve alone, the disagreement between experiment and results of state-of-the-art first-principles calculations can hardly be more dramatic. In this Letter we show that this is caused by hitherto unaccounted spin selection rules, which give rise to a highly nonadiabatic behavior in the O(2)/Al(111) interaction. We also discuss problems caused by the insufficient accuracy of present-day exchange-correlation functionals.
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