Infrared Spectra of Dehydrogenated Carbon Molecules

Abstract

The detection of fullerene molecules in a variety of astrophysical environments suggests that smaller dehydrogenated carbon molecules may also be present in these sources. One of these is planar C24 which has been shown to be more stable than the cage fullerene with the same number of carbon atoms. To facilitate searches for C24 and some simple derivatives we have calculated infrared spectra for these molecules using first principles density functional techniques (DFT). Infrared spectra are also presented for several novel carbon cage molecules formed from dehydrogenated polycyclic aromatic hydrocarbon molecules. Infrared spectra of a number of these molecules are quite distinctive and we discuss the possibility of detecting these species in the presence of C60 and other fullerenes.