SKM 2021 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 6: Poster Session II

CPP 6.9: Poster

Dienstag, 28. September 2021, 17:30–19:30, P

Alteration of self-assembly monolayers and their interactions with zinc oxide surfaces: A DFT study — •Azade YazdanYar1, Petia Atanasova2, and Maria Fyta11Institute for Computational Physics, Universität Stuttgart, Allmandring 3, 70569 Stuttgart, Germany — 2Institute for Materials Science, Bioinspired Materials, Heisenbergstr. 3, 70569 Stuttgart, Germany

Self-assembled monolayers (SAMs) have gained profound interest due to their broad range of applicability such as in molecular electronics, bio-sensing and heterogeneous catalysis. One of the advantages of SAMs is the feasibility they provide in altering and controlling the properties of the substrate. Here, we use Density Functional Theory (DFT) to study the influence of various variations on the SAM-zinc oxide surface interactions. Specifically, we study the effect of several head groups (thiol, silane, phosphonate) and various crystallographic planes. We limit our work to SAMs of three methylene groups (CH2) in the chain with an azide functional group. The energetics of the system will be determined and compared in order to understand the strength of the SAM-surface interaction, which we expect to be greatly impacted by the type of the head group of the SAMs. We will also provide details on the specific interaction sites of the head group with the surface and the electronic structure. We discuss the relevance of these materials as functionalized templates for novel applications in catalysis and sensing.

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