Carbynes connected to polycyclic aromatic hydrocarbons as potential carriers of diffuse interstellar bands

Zeila Zanolli*, Osman Baris Malcioglu, Jean-Christophe Charlier

*Corresponding author for this work

Research output: Contribution to journalLetterAcademicpeer-review

Abstract

Diffuse insterstellar bands (DIBs) are absorption features in the spectra of reddened stars, caused by the absorption of light by the interstellar medium. Organic molecules based on polycyclic aromatic hydrocarbons (PAHs), revealed by infrared emission bands, are present in the interstellar medium and are considered to be possibly responsible for DIBs. However, the specific carbon-based nanostructures are still unidentified, with the notable exception of C60+ (Campbell et al. 2015, Nature, 523, 322). In the present work, using state-of-the-art time-dependent density functional theory (TDDFT) and many-body perturbation theory within the GW approximation, we predict that carbon chains (carbynes) connected to PAH groups exhibit absorption spectra that can be tuned in the energy window of the unexplained DIB spectrum. Our theoretical results reveal electronic transitions in both the visible and near-infrared range depending on the length of the carbyne chain and the nature of the connected PAHs, thus providing new insights into the possible carbon-based species populating interstellar space.
Original languageEnglish
Article numberL9
Number of pages9
JournalAstronomy & Astrophysics
Volume675
DOIs
Publication statusPublished - 1 Jul 2023

Bibliographical note

Publisher Copyright:
© 2023 Astronomy and Astrophysics. All rights reserved.

Funding

The authors acknowledge support from the NanoSpace COST action (CA21126 – European Cooperation in Science and Technology) and scientific discussions with Carina Faber, Paul Boulanger, Xavier Blase, Nicolas Dardenne, Gian-Marco Rignanese, and Chris Ewels at the early stages of the present research. ZZ acknowledges financial support by the Netherlands Sector Plan program 2019–2023 and from the research program “Materials for the Quantum Age” (QuMAT, registration number 024.005.006), part of the Gravitation program of the Dutch Ministry of Education, Culture and Science (OCW). JCC acknowledges financial support from the European Union’s Horizon 2020 Research Project and Innovation Program – Graphene Flagship Core3 (N° 881603), from the Fédération Wallonie-Bruxelles through the ARC Grant (N° 21/26-116), from the EOS project “CONNECT”? (N° 40007563), and from the Belgium F.R.S.-FNRS. Computational resources have been provided by the CISM supercomputing facilities of UCLouvain, the CÉCI consortium funded by F.R.S.-FNRS of Belgium (N° 2.5020.11), and also subsidized by NWO-Domain Science.

FundersFunder number
NanoSpace COST actionCA21126
Horizon 2020 Framework Programme881603
European Cooperation in Science and Technology024.005.006
Australian Research Council21/26-116
Fédération Wallonie-Bruxelles
Ministerie van onderwijs, cultuur en wetenschap

    Keywords

    • DFT
    • Diffuse Interstellar Bands
    • GW
    • TDDFT
    • carbynes
    • first-principles
    • molecules

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