Mathematical method for submolecular resolution of helicene-based macrocycles by atomic force microscopy in air

0540496 - FZÚ 2021 RIV CZ eng C - Conference Paper (international conference)
Ukraintsev, Egor - Houska, Václav - Vacek, Jaroslav - Starý, Ivo - Stará, Irena G. - Rezek, B.
Mathematical method for submolecular resolution of helicene-based macrocycles by atomic force microscopy in air.
Nanocon 2019 : Proceedings of the International Conference on Nanomaterials - Research & Application /11./. Ostrava: Tanger Ltd., 2020 - (Shrbená-Váňová, J.), s. 561-567. ISBN 978-80-87294-95-6.
[Nanocon 2019 International Conference on Nanomaterials - Research & Application /11./. Brno (CZ), 16.10.2019-18.10.2019]
R&D Projects: GA MŠMT LM2018110; GA MŠMT LM2015087
Institutional support: RVO:68378271 ; RVO:61388963
Keywords : atomic force microscope * mathematical modeling * submolecular resolution * macrocycles * molecular mechanics simulations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Organic chemistry (UOCHB-X)

We introduce a straightforward mathematical method for improving the AFM image resolution, applied to image analysis of helicene-based macrocycles adsorbed on HOPG. The method reveals structural details from insufficiently resolved AFM images and attributes them to internal structure and ordering of the macrocycles. Our findings are also corroborated by molecular mechanics simulations, validating that the structure provided by the method has lower potential energy compared to other tested macrocycle arrangements.
Permanent Link: http://hdl.handle.net/11104/0318120