Naslov
Strong Anisotropic Interaction Controls Unusual Sticking and Scattering of CO at Ru(0001)

Autori
Lončarić, Ivor ; Füchsel, Gernot ; Juaristi, J. I. ; Saalfrank, Peter

Izvornik
Physical Review Letters (0031-9007) 119 (2017), 14; 146101, 5

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
molecular dynamics, density functional theory

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA