Small angle symmetry splitting of helicene-based molecular wires on pyrolytic graphite

0561795 - FZÚ 2023 RIV US eng J - Journal Article
Ukraintsev, Egor - Houska, Václav - Rezek, B.
Small angle symmetry splitting of helicene-based molecular wires on pyrolytic graphite.
Carbon. Roč. 193, June (2022), s. 171-181. ISSN 0008-6223. E-ISSN 1873-3891
R&D Projects: GA MŠMT LM2018110; GA ČR(CZ) GA20-23566S
Institutional support: RVO:68378271 ; RVO:61388963
Keywords : macrocycles * HOPG * symmetry splitting
OECD category: Applied mathematics; Organic chemistry (UOCHB-X)
Impact factor: 10.9, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.carbon.2022.03.013

Synthesis of inherently chiral materials and investigation of their self-assembly into molecular wires or 2D crystals belongs to hot topics in nanotechnology. Here we report an inherent splitting of orientational symmetry of 10-500 nm long molecular wires assembled from 3 nm chiral helicene-based macrocycles on atomically flat HOPG surface. The symmetry splitting of molecular wire orientation by a small angle of (6.5 ± 0.5) degree is attributed to interaction of individual helicene-based macrocycle with HOPG. There is a good correlation between experimental AFM data and theoretical simulations using ReaxFF force field and Lennard-Jones (L-J) potential. In particular the new 1000 times faster computational method based on L-J potential and sequential addition of molecules is able to simulate formation of molecular wires and emergence of their symmetry splitting, which was not possible to do by conventional molecular dynamics.

Permanent Link: https://hdl.handle.net/11104/0334299