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The infrared spectrum of protonated buckminsterfullerene C60H+


Although fullerenes have long been hypothesized to occur in interstellar environments, they have only recently been unambiguously identified through spectroscopy1,2,3,4. C60, C70 and C60+ now constitute the largest molecular species individually identified in the interstellar medium. Fullerenes have substantial proton affinities and it has been suggested that C60H+ is likely the most abundant interstellar analogue of C60 (ref. 5). We present here a laboratory infrared (IR) spectrum of gaseous C60H+. Symmetry breaking in C60H+ produces an IR spectrum that is much richer than that of C60. The experimental spectrum is used to benchmark theoretical spectra indicating that the B3LYP density functional with the 6-311+G(d,p) basis set accurately reproduces the spectrum. Comparison with IR emission spectra from two planetary nebulae, SMP LMC56 and SMC16, which have been associated with high C\({}_{60}\) abundances, indicates that C60H+ is a plausible contributor to their IR emission.

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Fig. 1: Structure of C60H+ and experimental aspects of recording its IRMPD spectrum.
Fig. 2: Experimental IRMPD spectrum of C60H+ compared with a Fourier transform IR absorption spectrum of a thin film of neutral C60 taken from ref. 25.
Fig. 3: The experimental IR spectrum of C60H+ compared with DFT computed spectra using different basis sets and functionals.
Fig. 4: Comparison of the C60H+ laboratory spectrum with emission spectra from two planetary nebulae.

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Data availability

Selected machine-readable data files are available in the Supplementary Information, including the experimental and theoretical IR spectral data of C60H+ as xy-files. The experimental data that support the findings of this study are available in the Supplementary Information.


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We gratefully acknowledge the expert support by the FELIX staff. This work is supported by the European MCSA ITN network ’EUROPAH’ (grant no. 722346) and the Dutch Astrochemistry Network (DAN-II, grant no. 648.000.030) of NWO. For the computational work, we acknowledge support by NWO under the ’Rekentijd’ program (grant no. 17603) and the SurfSARA staff.

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Authors and Affiliations



J.P., J.M. and G.B. carried out the experiments, which were conceptualized by J.O. and G.B.; J.P. and J.O. wrote the manuscript with input from all other authors.

Corresponding author

Correspondence to Jos Oomens.

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The authors declare no competing interests.

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Peer review information Nature Astronomy thanks Jan Cami and the other, anonymous, reviewer(s) for their contribution to the peer review of this work.

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Supplementary information

Supplementary Information

Supplementary Figs. 1–4, Table 1 and Data 1–4 captions.

Supplementary Data 1

The IRMPD spectrum of C60H+.

Supplementary Data 2

Calculated IR spectrum for the exohedral C60H+ geometry at the B3LYP/6-311+G(d,p) level of theory.

Supplementary Data 3

Calculated IR spectrum for the endohedral C60H+ geometry at the B3LYP/6-311+G(d,p) level of theory.

Supplementary Data 4

Optimized geometry of C60H+ at the B3LYP/6-311+G(d,p) level of theory.

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Palotás, J., Martens, J., Berden, G. et al. The infrared spectrum of protonated buckminsterfullerene C60H+. Nat Astron 4, 240–245 (2020).

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