Berlin 2018 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 35: Organic-inorganic hybrid systems and organic films IV
O 35.3: Vortrag
Dienstag, 13. März 2018, 14:30–14:45, MA 042
Predictive first-principles modeling of complex inorganic/organic interfaces: PTCDA on Au(111) — •Victor G. Ruiz1,2 and Alexandre Tkatchenko1 — 1Fritz-Haber Institut der MPG, Theory Department, Berlin, Germany — 2Current affiliation: Helmholtz-Zentrum Berlin, Berlin, Germany
Understanding the properties of hybrid inorganic/organic systems has implications in both fundamental science and technology. An ab-initio modeling of these interfaces require efficient electronic-structure methods that capture accurately covalent and non-covalent interactions plus an atomistic model that includes complex adsorption configurations and an accurate surface representation. We present a predictive characterization of the structure and stability of perylenetetracarboxylic dianhydride (PTCDA) adsorbed on Au(111) within density-functional theory. Our calculations include collective many-body effects in the modeling of non-covalent interactions and a quantification of the self-interaction error in the adsorption energy of the system. We address effects due to single molecule/monolayer surface coverage and the role of the experimentally observed 22 × √3 surface reconstruction. Our approach yields an adsorption geometry in agreement with experiments within 0.1 Å and explains a difference of approximately 0.5 eV in the adsorption energy of the system which is observed when comparing atomic-force microscope and temperature-programmed desorption experiments. Our work shows that the inclusion of all relevant collective effects yields predictive power in the first-principles simulation of complex interfaces.