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arXiv · 0807.3557

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

Christian Carbogno·Joerg Behler·Axel Gross·Karsten Reuter
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Abstract

We performed 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 non-adiabatic spin transition.

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Christian Carbogno, Joerg Behler, Axel Gross, Karsten Reuter. 2008-07-22. Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111). https://doi.org/10.1103/physrevlett.101.096104

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