Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)
Materials Science
2017-02-07 v1
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.
Cite
@article{arxiv.0807.3557,
title = {Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)},
author = {Christian Carbogno and Joerg Behler and Axel Gross and Karsten Reuter},
journal= {arXiv preprint arXiv:0807.3557},
year = {2017}
}
Comments
4 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html