Dissociation of O2 at Al(111): The Role of Spin Selection Rules

Details Dissociation of O2 at Al(111): The Role of Spin Selection Rules Dissociation of O2 at Al(111): The Role of Spin Selection Rules

2004-12-20

arxiv.org/abs/cond-mat/0412534v1

Phys. Rev. Lett. 94, 036104 (2005)

Physics

Condensed Matter

Materials Science

4 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

Scientific paper

10.1103/PhysRevLett.94.036104

A most basic and puzzling enigma in surface science is the description of the dissociative adsorption of O2 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 paper we show that this is caused by hitherto unaccounted spin selection rules, which give rise to a highly non-adiabatic behavior in the O2/Al(111) interaction. We also discuss problems caused by the insufficient accuracy of present-day exchange-correlation functionals.

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