Mapping the structural diversity of C60 carbon clusters and their infrared spectra

被引：0

作者：

Dubosq, C. ^{[1
]}

Falvo, C. ^{[2
,3
]}

Calvo, F. ^{[3
]}

Rapacioli, M. ^{[1
]}

Parneix, P. ^{[2
]}

Pino, T. ^{[2
]}

Simon, A. ^{[1
]}

机构：

[1] Laboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Université de Toulouse and CNRS, UT3-Paul Sabatier, 118 Route de Narbonne, Toulouse,31062, France

[2] Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, Université Paris-Saclay, Orsay,91405, France

[3] Univ. Grenoble Alpes, CNRS, LIPhy, Grenoble,38000, France

来源：

Astronomy and Astrophysics | 2019年 / 625卷

关键词：

The current debate about the nature of the carbonaceous material carrying the infrared (IR) emission spectra of planetary and protoplanetary 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. © C. Dubosq et al. 2019;

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