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

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.

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

References in corpus (3)

• Representing molecule-surface interactions with symmetry-adapted neural networks
• Non-adiabatic Effects in the Dissociation of Oxygen Molecules at the Al(111) Surface
• Non-Adiabatic Potential-Energy Surfaces by Constrained Density-Functional Theory

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