Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 45: Organic-Inorganic Hybrid Systems and Organic Films

O 45.10: Poster

Dienstag, 21. März 2017, 18:30–20:30, P1A

Investigating the stability of thiolates and selenolates on Au(111) using density functional theory — •Giulia Nascimbeni, Elisabeth Verwüster, and Egbert Zojer — Institute of Solid State Physics, NAWI Graz, Graz University of Technology, Petersgasse 16, 8020 Graz, Austria

Considering that chemical and physical properties of sulfur and selenium are very similar, self-assembled monolayers (SAMs) of selenoles are frequently used as an alternative to the thiole ones, often achieving superior film properties. In this work we study the stability of thiole and selenole based SAMs on Au(111) using dispersion-corrected density functional theory. As test systems we consider both aromatic and aliphatic SAMs, which have been experimentally intensively characterized [1, 2]. Our main goal is to gain fundamental insight into the relative stabilities of the bonds between the metal and the docking groups and between the docking groups and the SAM backbones. In order to account for the contributions of zero point energy and thermally activated vibrations, we also calculated the vibrational properties of the extended metal-SAM interfaces and of the individual components of the system of interest.

[1] Ossowski et al., ACS Nano, 2015, 9, 4508.

[2] Ossowski et al., Angew. Chem. Int. Ed., 2015, 54, 1336.