Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Chain Formation during Hydrogen Loss and Reconstruction in Non-Planar Polyaromatic Hydrocarbons

Version 1 : Received: 13 May 2022 / Approved: 16 May 2022 / Online: 16 May 2022 (10:57:33 CEST)

A peer-reviewed article of this Preprint also exists.

Tanuma, Y.; Dunk, P.; Maekawa, T.; Ewels, C.P. Chain Formation during Hydrogen Loss and Reconstruction in Carbon Nanobelts. Nanomaterials 2022, 12, 2073. Tanuma, Y.; Dunk, P.; Maekawa, T.; Ewels, C.P. Chain Formation during Hydrogen Loss and Reconstruction in Carbon Nanobelts. Nanomaterials 2022, 12, 2073.

Abstract

We explore the importance of curvature in carbonaceaous species transformation and stability, using laser-induced vaporisation to evaporate and ionise a source of curved polyaromatic hydrocarbons: carbon nanobelts. Collision impacts between species cause mass loss and the resultant ions are catalogued via mass-spectrometry. To interpret the mass spectra, we perform a series of “in-silico” simulated systematic hydrogen-loss studies using density functional theory (DFT) modelling, sequentially removing hydrogen atoms using thermodynamic stability as a selection for subsequent dehydrogenation. In an initial sequence of H2 removal, the rings are maintained through stable carbyne chain and pentagon-chain formation, giving rise to circular strained dehydrobenzoannulene species. The chains subsequently break, releasing CH and C2. While theoretical closed-cage routes are identified, they are not observed experimentally. The results can serve as a useful guide to high-energy impact conditions observed in some astrochemical environments.

Keywords

Nanobelts; PAH; polyaromatics; cyclic polymers; hydrogen loss; fullerenes; carbon chains

Subject

Chemistry and Materials Science, Physical Chemistry

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