Dresden 2017 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 12: Organic-Inorganic Hybrid Systems and Organic Films II
O 12.7: Vortrag
Montag, 20. März 2017, 16:30–16:45, WIL A317
Comparison of various approaches to van der Waals interactions for anthracene and pentacene on Ag(111) — •Juliana Morbec and Peter Kratzer — Faculty of Physics, University of Duisburg-Essen, Germany
Anthracene and pentacene molecules have great potential for optoelectronic applications due to their high carrier mobility and excellent electroluminescence and photoluminescence. In this work we performed density-functional theory calculations to investigate the effects of the van der Waals (vdW) interactions on the structural and electronic properties of anthracene and pentacene adsorbed on the Ag(111) surface [1]. Our results show that vdW interactions strongly affect the stability and structural properties of both anthracene/Ag(111) and pentacene/Ag(111), but have little effect on the electronic properties of these systems. In particular, we found that the inclusion of vdW corrections is crucial to correctly describe the flat adsorption geometry of anthracene/Ag(111) observed in experiments. Moreover, we found that the adsorption of anthracene induces a larger reduction in the work function of the Ag(111) surface than pentacene, which is consistent with the stronger physisorption character observed in anthracene/Ag(111). The vdW interactions were treated using both the pairwise density-dependent vdWsurf approach [2] and many-body dispersion (MBD) method [3].
[1] Juliana M. Morbec and Peter Kratzer, submitted (2016). [2] V. G. Ruiz et al., Phys. Rev. Lett. 108, 146103 (2012). [3] A. Ambrosetti et al., J. Chem. Phys. 140, 18A508 (2014).