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Dissociation ofO2at Al(111): The Role of Spin Selection Rules
Open accessAbstract
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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Metadata
- Authors
- Behler, J., Delley, B., Lorenz, S., Reuter, K., & Scheffler, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2005-01-25
- Volume
- 94
- Issue
- 3
- Pages
- 036104-036104
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2002248394
- Cited by
- 292
- References
- 0
- FWCI
- 12.91
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Behler, J., Delley, B., Lorenz, S., Reuter, K., & Scheffler, M. (2005). Dissociation ofO2at Al(111): The Role of Spin Selection Rules. Physical Review Letters. https://doi.org/10.1103/physrevlett.94.036104
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