This work reports a 'Density Functional Theory' (DFT) calculation of PAH molecules with a five-member ring to determine the expected region of infrared features. It is highly possible that fullerene molecule might be originated from five-membered ring PAH molecules in the ISM. Effect of ionization and protonation on five-membered ring PAH molecule is also discussed. A detail vibrational analysis of five-membered ring PAH molecule has been reported to further compare with observations and to identify any observational counterpart.
@article{arxiv.1902.10464,
title = {DFT study of five-membered ring PAHs},
author = {Gauri Devi and Mridusmita Buragohain and Amit Pathak},
journal= {arXiv preprint arXiv:1902.10464},
year = {2019}
}