Tanuma, Y.; Dunk, P.; Maekawa, T.; Ewels, C.P. Chain Formation during Hydrogen Loss and Reconstruction in Carbon Nanobelts. Nanomaterials2022, 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.
Tanuma, Y.; Dunk, P.; Maekawa, T.; Ewels, C.P. Chain Formation during Hydrogen Loss and Reconstruction in Carbon Nanobelts. Nanomaterials2022, 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.
Chemistry and Materials Science, Physical Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
