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| Paper: |
How to Build Pentagons and Heptagons from Hexagons around AGB
Stars |
| Volume: |
497, Why Galaxies Care about AGB Stars III: A Closer Look in Space and Time |
| Page: |
399 |
| Authors: |
Öttl, S.; Huber, S. E.; Niederwanger, F.; Kimeswenger, S. |
| Abstract: |
Polycyclic aromatic hydrocarbons (PAHs) are known to be one of the
carriers of the ubiquitous aromatic infrared bands that are frequently
observed in post-AGB stars and planetary nebulae (PNe). Although PAH
features are identified in a wide variety of environments, the
characteristics of the individual molecules are not clear so far.
Several emission features are observed, but cannot be explained.
Therefore a sophisticated understanding of all possible types and
subtypes is required. This study presents a theoretical investigation
of the IR spectra of PAHs containing (5,7)-member ring defects.
Such defects consist of pentagons and heptagons instead of some of
the hexagons usually constituting PAHs. Using density functional
theory, the influence of the defects on the IR spectra of pyrene
(C16H10) and coronene (C24H12) and their cations
and anions were examined in detail. Additionally, the potential
energy surface of the neutral species was explored. |
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