The 11.2 μ\mum emission of PAHs in astrophysical objects

The 11.2 $\mu$m emission band belongs to the family of the `Unidentified' Infrared (UIR) emission bands seen in many astronomical environments. In this work we present a theoretical interpretation of the band characteristics and profile variation for a number of astrophysical sources in which the carriers are subject to a range of physical conditions. The results of Density Functional Theory (DFT) calculations for the solo out-of-plane (OOP) vibrational bending modes of large polycyclic aromatic hydrocarbon (PAH) molecules are used as input for a detailed emission model which includes the temperature and mass dependence of PAH band wavelength, and a PAH mass distribution that varies with object. Comparison of the model with astronomical spectra indicates that the 11.2 $\mu$m band asymmetry and profile variation can be explained principally in terms of the mass distribution of neutral PAHs with a small contribution from anharmonic effects.Comment: 13 pages, 10 figures, 3 table. Accepted for publication in MNRA

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

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.Comment: Minor editin

The 11.2 μm emission of PAHs in astrophysical objects

Article / Letter to editorSterrewach

Searching for stable fullerenes in space with computational chemistry

We report a computational study of the stability and infrared (IR) vibrational spectra of neutral and singly ionised fullerene cages containing between 44 and 70 carbon atoms. The stability is characterised in terms of the standard enthalpy of formation per CC bond, the HOMO-LUMO gap, and the energy required to eliminate a C$_2$ fragment. We compare the simulated IR spectra of these fullerene species to the observed emission spectra of several planetary nebulae (Tc 1, SMP SMC 16, and SMP LMC 56) where strong C$_{60}$ emission has been detected. Although we could not conclusively identify fullerenes other than C$_{60}$ and C$_{70}$, our results point to the possible presence of smaller (44, 50, and 56-atom) cages in those astronomical objects. Observational confirmation of our prediction should become possible when the James Webb Space Telescope comes online.Comment: 11 pages, 13 figures, 1 table. Accepted for publication on MNRA

Mapping PAH sizes in NGC 7023 with SOFIA

NGC 7023 is a well-studied reflection nebula, which shows strong emission from polycyclic aromatic hydrocarbon (PAH) molecules in the form of aromatic infrared bands (AIBs). The spectral variations of the AIBs in this region are connected to the chemical evolution of the PAH molecules which, in turn, depends on the local physical conditions. We use the capabilities of SOFIA to observe a 3.2' x 3.4' region of NGC 7023 at wavelengths that we observe with high spatial resolution (2.7") at 3.3 and 11.2 um. We compare the SOFIA images with existing images of the PAH emission at 8.0 um (Spitzer), emission from evaporating very small grains (eVSG) extracted from Spitzer-IRS spectral cubes, the ERE (HST and CFHT), and H_2 (2.12 um). We create maps of the 11.2/3.3 um ratio to probe the morphology of the PAH size distribution and the 8.0/11.2 um ratio to probe the PAH ionization. We make use of an emission model and of vibrational spectra from the NASA Ames PAHdb to translate the 11.2/3.3 um ratio to PAH sizes. The 11.2/3.3 um map shows the smallest PAH concentrate on the PDR surface (H_2 and extended red emission) in the NW and South PDR. We estimated that PAHs in the NW PDR bear, on average, a number of carbon atoms (N_c) of ~70 in the PDR cavity and ~50 at the PDR surface. In the entire nebula, the results reveal a factor of 2 variation in the size of the PAH. We relate these size variations to several models for the evolution of the PAH families when they traverse from the molecular cloud to the PDR. The PAH size map enables us to follow the photochemical evolution of PAHs in NGC 7023. Small PAHs result from the photo-evaporation of VSGs as they reach the PDR surface. Inside the PDR cavity, the PAH abundance drops as the smallest PAH are broken down. The average PAH size increases in the cavity where only the largest species survive or are converted into C_60 by photochemical processing.Comment: accepted for publication in A&

CCR Resolutions

Resolutions passed during the annual conference, November 24-26