Strong Anisotropic Interaction Controls Unusual Sticking and Scattering of CO at Ru(0001)
- Complete sticking at low incidence energies and broad angular scattering distributions at higher energies are often observed in molecular beam experiments on gas-surface systems which feature a deep chemisorption well and lack early reaction barriers. Although CO binds strongly on Ru(0001), scattering is characterized by rather narrow angular distributions and sticking is incomplete even at low incidence energies. We perform molecular dynamics simulations, accounting for phononic (and electronic) energy loss channels, on a potential energy surface based on first-principles electronic structure calculations that reproduce the molecular beam experiments. We demonstrate that the mentioned unusual behavior is a consequence of a very strong rotational anisotropy in the molecule-surface interaction potential. Beyond the interpretation of scattering phenomena, we also discuss implications of our results for the recently proposed role of a precursor state for the desorption and scattering of CO from ruthenium.
Verfasserangaben: | Ivor LoncaricORCiD, Gernot FuchselORCiD, J. I. Juaristi, Peter SaalfrankORCiDGND |
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DOI: | https://doi.org/10.1103/PhysRevLett.119.146101 |
ISSN: | 0031-9007 |
ISSN: | 1079-7114 |
Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/29053313 |
Titel des übergeordneten Werks (Englisch): | Physical review letters |
Verlag: | American Physical Society |
Verlagsort: | College Park |
Publikationstyp: | Wissenschaftlicher Artikel |
Sprache: | Englisch |
Jahr der Erstveröffentlichung: | 2017 |
Erscheinungsjahr: | 2017 |
Datum der Freischaltung: | 20.04.2020 |
Band: | 119 |
Seitenanzahl: | 5 |
Fördernde Institution: | Gobierno Vasco-UPV/EHU [IT756-13]; Spanish Ministerio de Economia y Competitividad [FIS2013-48286-C2-2-P, FIS2016-76471-P]; Deutsche Forschungsgemeinschaft [Sa 547/8]; Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO-CW) through a TOP |
Organisationseinheiten: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer Review: | Referiert |