Searching for stable fullerenes in space with computational chemistry

Abstract

We report a computational study of the stability and infrared (IR) vibrational spectra of neutral and singly ionised fullerene cages containing between 44 and 70 carbon atoms. The stability is characterised in terms of the standard enthalpy of formation per CC bond, the HOMO-LUMO gap, and the energy required to eliminate a C${}_2$ fragment. We compare the simulated IR spectra of these fullerene species to the observed emission spectra of several planetary nebulae (Tc 1, SMP SMC 16, and SMP LMC 56) where strong C${}_{60}$ emission has been detected. Although we could not conclusively identify fullerenes other than C${}_{60}$ and C${}_{70}$, our results point to the possible presence of smaller (44, 50, and 56-atom) cages in those astronomical objects. Observational confirmation of our prediction should become possible when the James Webb Space Telescope comes online.

arXiv comment11 pages, 13 figures, 1 table. Accepted for publication on MNRAS

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Cited by in corpus (8)

• The infrared spectrum of protonated buckminsterfullerene, C60H+
• Mapping the structural diversity of C60 carbon clusters and their infrared spectra
• Intermediate-size fullerenes as degradation products of interstellar PAHs
• Hydrogenated Fullerenes (Fulleranes) in Space
• The EDIBLES survey V: Line profile variations in the $\lambda \lambda$5797, 6379, and 6614 diffuse interstellar bands as a tool to constrain carrier sizes
• Towards a reliable prediction of the infrared spectra of cosmic fullerenes and their derivatives in the JWST era
• Magnetism of Fullerene C60 Compared with Graphene Molecule by DFT Calculation, Laboratory Experiment and Astronomical Observation
• Laboratory study of the formation of fullerene (from smaller to larger, C${}_{44}$ to C${}_{70}$)/anthracene cluster cations in the gas phase