Dresden 2017 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 51: Nanostructures at Surfaces: 1D and 2D Structures and Networks
O 51.20: Poster
Dienstag, 21. März 2017, 18:30–20:30, P1C
Analysis of molecular wire formation of cyano-functionalized porphyrins on Cu(111) by calculation of STM images — •Martin Gurrath1, Wolfgang Hieringer2, Michael Lepper3, Tobias Schmitt4, Alexander Schneider4, Hubertus Marbach3, and Bernd Meyer1 — 1Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg — 2Lehrstuhl für Theoretische Chemie, FAU Erlangen-Nürnberg — 3Lehrstuhl für Physikalische Chemie II, FAU Erlangen-Nürnberg — 4Lehrstuhl für Festkörperphysik, FAU Erlangen-Nürnberg
The structure of adsorbed cyano-functionalized free-base tetraphenyl porphyrins (2H-TCNPP) on Cu(111) and their appearance in scanning tunneling microscopy (STM) is investigated by density-functional theory (DFT) calculations. In experiment, a formation of one-dimensional 2H-TCNPP chains in which the molecules are strongly distorted along the chain axis is observed after annealing. The DFT calculations support that the molecular wire formation is triggered by Cu adatoms and they provide insights into the cause of the strong distortion of the 2H-TCNPP molecules.