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O: Fachverband Oberflächenphysik

O 37: Nanostructures at Surfaces III

O 37.3: Vortrag

Dienstag, 8. März 2016, 14:45–15:00, S054

Properties of self-assembled molecular structures formed by triarylamine derivatives on the KBr(001) surface — •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

Non-contact AFM measurements show that triarylamine molecules with different functional end and side groups form a variety of 1D, 2D and 3D molecular assemblies on a KBr(001) substrate.

Using density-functional theory calculations we analyzed the molecule--molecule and molecule--substrate interactions that lead to the different growth modes.

First, a series of gas phase calculations of dimerization energies was performed to determine the molecule--molecule interaction strength for pi-stacking and different hydrogen bonding motifs.

Then, the binding configuration and binding strength of the molecules on the KBr(001) substrate were determined by calculating the adsorption energies of single molecules and dimers.

Finally, monolayer arrangements were derived from the most favorable dimer structures.

The analysis of the different contributions to the adsorption energy allows us to rationalize why specific structures are formed by the molecules on KBr(001) and enables us to predict, how molecule--molecule and molecule--substrate interactions can be tuned in order to achieve 1D, 2D or 3D assembly of the molecules.