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

TL;DR

This study uses advanced simulations to show how spin-selection rules influence O2 molecule interactions with Al(111), revealing distinct kinetic and vibrational signatures that affect adsorption probabilities.

Contribution

It introduces a first-principles simulation approach to identify spin-selection rule effects in molecule-surface interactions, specifically for O2 and Al(111).

Findings

Sticking probability is significantly less than one at thermal energies.

Repelled molecules show characteristic kinetic, vibrational, and rotational signatures.

Spin-transition effects are crucial in the adsorption dynamics.

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.