Ab initio and DFT calculations are used to investigate the structure, electronic properties, spectra and reactivity of cubic C8 , which is predicted to be aromatic according to Hirsch's rule. Although highly strained and with a small amount of diradical character, the carbon cube represents a surprisingly deep minimum and should therefore be observable as an isolated molecule. It is, however, predicted to be very reactive, both with itself and triplet oxygen. Calculated IR, Raman, and UV/Vis spectra are provided to aid identification of cubic C8 should it be synthesized.
Keywords: ab initio calculations; carbon allotropes; cubic C8; density functional calculations; superdense carbon.
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