Regensburg 2016 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 69: Nanostructures at Surfaces: Dots, Particles, Clusters
O 69.12: Poster
Mittwoch, 9. März 2016, 18:15–20:30, Poster A
The copper-dioxolene switch controlled by acceptor doping: DFT+U vs. many-body model approach — •Tomasz Ślusarski1, Tomasz Kostyrko1, and Victor Garcia-Suarez2 — 1Faculty of Physics, A. Mickiewicz University, Poznań, Poland — 2Departamento de Fisica, Universidad de Oviedo, Oviedo, Spain
A Cu-dioxolene complex with valence tautomeric properties connected to Au(111) surface with an alkanethiol linker[1] is investigated with the density functional theory within GGA+U approach. We study the effect of doping with ICl2 acceptor molecules on the properties of the adsorbed complex. We use the results of the DFT calculations to compute the parameters of an effective many-body model. The model is subsequently studied with a help of exact diagonalization. We also consider model of the junction where the Cu-dioxolene and the acceptor molecule are the central part in the scattering region. We compute the transmission function of the junction in the equilibrium case for different positions of acceptor molecule.
Our main conclusion is that the charge and spin state of the valence tautomeric switch could be well controlled using the acceptor doping. This finding can be useful in development of memory storage or molecular switches.
Acknowledgements This work has been supported by the National Science Centre under the contracts DEC-2012/05/B/ST3/03208 and DEC-2012/07/B/ST3/03412.
References [1] T. Kostyrko, T. Ślusarski, Appl. Surf. Sci. (2015) http://dx.doi.org/10.1016/j.apsusc.2015.11.049