Volume 625, May 2019
|Number of page(s)||7|
|Section||Letters to the Editor|
|Published online||17 May 2019|
Letter to the Editor
Mapping the structural diversity of C60 carbon clusters and their infrared spectra
Laboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Université de Toulouse and CNRS, UT3-Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse, France
2 Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS, Univ. Paris Sud, Université Paris-Saclay, 91405 Orsay, France
3 Univ. Grenoble Alpes, CNRS, LIPhy, 38000 Grenoble, France
Accepted: 1 May 2019
The current debate about the nature of the carbonaceous material carrying the infrared (IR) emission spectra of planetary and proto-planetary nebulae, including the broad plateaus, calls for further studies on the interplay between structure and spectroscopy of carbon-based compounds of astrophysical interest. The recent observation of C60 buckminsterfullerene in space suggests that carbon clusters of similar size may also be relevant. In the present work, broad statistical samples of C60 isomers were computationally determined without any bias using a reactive force field, their IR spectra being subsequently obtained following local optimization with the density-functional-based tight-binding theory. Structural analysis reveals four main structural families identified as cages, planar polycyclic aromatics, pretzels, and branched. Comparison with available astronomical spectra indicates that only the cage family could contribute to the plateau observed in the 6–9 μm region. The present framework shows great promise to explore and relate structural and spectroscopic features in more diverse and possibly hydrogenated carbonaceous compounds, in relation with astronomical observations.
Key words: astrochemistry / ISM: lines and bands / infrared: ISM / dust / extinction / molecular processes
© C. Dubosq et al. 2019
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