Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 6: Nanostructures at Surfaces 1

O 6.7: Vortrag

Montag, 5. September 2022, 12:00–12:15, S052

Covalently linked molecules as 1D materials — •Samuel Vasconcelos and Michael Rohlfing — University of Münster

We performed first-principles calculations to address the problem of the formation and characterization of covalently linked structures with molecules as building blocks. We show that upon pressure a re-hybridization process takes place which leads to one-dimensional compounds resembling nanothreads, in which carbon atoms are all 4-fold coordinated and possess remarkable mechanical properties. We show that for porphyrins, the resulting 1D nanostructures have metallic character. Moreover, in the case of porphyrin-metal complexes, we find that the covalently linked structures may be a platform for the stabilization of straight metallic wires. We extend the methodology for the kekulene family, that throughout the same processes forms sp3 nanotubes.