Polycyclic Aromatic Hydrocarbons with armchair edges and the 12.7 {\mu}m band

Abstract

In this Letter we report the results of density functional theory calculations on medium-sized neutral Polycyclic Aromatic Hydrocarbon (PAH) molecules with armchair edges. These PAH molecules possess strong C-H stretching and bending modes around 3 {\mu}m and in the fingerprint region (10-15 {\mu}m), and also strong ring deformation modes around 12.7 {\mu}m. Perusal of the entries in the NASA Ames PAHs Database shows that ring deformation modes of PAHs are common - although generally weak. We then propose that armchair PAHs with NC >65 are responsible for the 12.7 {\mu}m Aromatic Infrared Band in HII regions and discuss astrophysical implications in the context of the PAH life-cycle.