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Journal Article

Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)

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Reuter,  Karsten
Theory, Fritz Haber Institute, Max Planck Society;

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367612.pdf
(Preprint), 141KB

PRL-101-096104-2008.pdf
(Any fulltext), 219KB

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Citation

Carbogno, C., Behler, J., Groß, A., & Reuter, K. (2008). Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111). Physical Review Letters, 101(9): 096104. doi:10.1103/PhysRevLett.101.096104.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-FC0E-C
Abstract
We perform mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O2 molecules at Al(111) will enable an unambiguous assessment of the role of spin-selection rules for the adsorption dynamics. At thermal energies we predict a sticking probability that is substantially less than unity, with the repelled molecules exhibiting characteristic kinetic, vibrational and rotational signatures arising from the nonadiabatic spin transition.