Regensburg 2019 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 98: Organic Molecules on Inorganic Substrates VII
O 98.3: Vortrag
Freitag, 5. April 2019, 11:00–11:15, H17
Tuning TCNQ adsorption on Ag(100): A joint DFT and experiment study of the role of alkali coadsorption — •Billal Sohail1, Luke Rochford2, Phil Blowey1, Phil Woodruff3, Giovanni Costantini1, and Reinhard J. Maurer1 — 1Department of Chemistry, University of Warwick, UK — 2School of Chemistry, University of Birmingham, UK — 3Department of Physics, University of Warwick, UK
TCNQ (7,7,8,8-tetracyanoquinodimethane) is a well established electron acceptor with an innate ability to form conductive organic salts. Interest in the multidisciplinary field of molecular electronics has piqued due to the variety of applications such as, organic photovoltaics (OPVs), organic field effect transistors (OFETs). Adsorbed on coinage metal surfaces, computational efforts find TCNQ adopts a specific geometry with the peripheral cyano groups bent toward the metal surface, which is lifted upon coadsorption with potassium. We present joint computational and experimental efforts to examine the intricate coupling of structure and electronic structure for TCNQ coadsorbed with potassium atoms on Ag(100) surfaces. By combining many-body-dispersion-inclusive Density-Functional Theory [1] and x-ray standing wave (XSW) and STM measurements, we arrive at a comprehensive picture of structure and stability as determined by the balance of molecule-metal and molecule-molecule charge-transfer and dispersion interactions. [1] Maurer et al., J. Chem. Phys., 143, 102808 (2015);