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O: Fachverband Oberflächenphysik

O 41: Inorganic/Organic Interfaces

O 41.40: Poster

Dienstag, 17. März 2015, 18:15–21:00, Poster B

Properties of self-assembled monolayers formed by triarylamine derivatives on metal and insulator substrates — •Martin Gurrath¹, Christian Steiner², Sabine Maier², and Bernd Meyer¹ — ¹Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg — ²Department of Physics, FAU Erlangen-Nürnberg

The atomic and electronic structure of homo- and bi-molecular networks of triarylamine derivatives with either diaminotriazine (ADTPA) or carboxylic (CDTPA) end-groups, which were observed by low-temperature STM and AFM to form on Au(111) and KBr(001) substrates, were studied by density-functional theory (DFT) calculations. Both molecules exhibit three-fold rotational symmetry. While the carboxylic end-groups of CDTPA can form only one type of contact with other molecules in a flat geometry, the amine groups of ADTPA allow for three different hydrogen bonding motifs, which can be either flat or tilted. First, for all possible combinations the molecule–molecule interaction strength for the different hydrogen bonding motifs was determined by calculation of the dimerization energies. Then, monolayer arrangements were derived from the dimer structures. Preliminary calculations of molecules on a KBr(001) surface give insights into why different monolayers form on metal and insulator substrates. Finally, charge transfers and the mutual influence on the electronic structure were analyzed.