Searching for Stable Fullerenes in Space with Computational Chemistry

Authors	A. Candian M.G. Rachid H. MacIsaac V.N. Staroverov E. Peeters J. Cami
Publication date	2023
Host editors	V. Mennella C. Joblin
Book title	European Conference on Laboratory Astrophysics ECLA2020
Book subtitle	The Interplay of Dust, Ice, and Gas in Space
ISBN	9783031290022
ISBN (electronic)	9783031290039
Series	Astrophysics and Space Science Proceedings
Event	European Conference on Laboratory Astrophysics, ECLA 2020
Pages (from-to)	177-181
Publisher	Cham: Springer
Organisations	Faculty of Science (FNWI) - Anton Pannekoek Institute for Astronomy (API) Faculty of Science (FNWI) - Van 't Hoff Institute for Molecular Sciences (HIMS)
Abstract	We report a computational study of the stability and infrared (IR) vibrational spectra of neutral and singly ionized fullerene cages containing between 44 and 70 carbon atoms. The stability is characterized via the HOMO-LUMO gap and the energy required to eliminate a C₂ fragments. The comparison between the simulated IR spectra of some small cages and the astronomical spectrum of fullerene-rich planetary nebulae points out a possible presence of these molecules. The confirmation of our finding might be possible thanks to James Webb Space Telescope.
Document type	Conference contribution
Language	English
Published at	https://doi.org/10.1007/978-3-031-29003-9_19 (Final published version)
Other links	https://www.scopus.com/pages/publications/85172412045
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