Version 1
: Received: 27 August 2024 / Approved: 28 August 2024 / Online: 28 August 2024 (05:16:53 CEST)
How to cite:
Sadjadi, S.; Parker, Q. A. On the Ionisation Tolerance of C20 Fullerene in Ground and Excited Electronic States in Planetary Nebulae. Preprints2024, 2024082013. https://doi.org/10.20944/preprints202408.2013.v1
Sadjadi, S.; Parker, Q. A. On the Ionisation Tolerance of C20 Fullerene in Ground and Excited Electronic States in Planetary Nebulae. Preprints 2024, 2024082013. https://doi.org/10.20944/preprints202408.2013.v1
Sadjadi, S.; Parker, Q. A. On the Ionisation Tolerance of C20 Fullerene in Ground and Excited Electronic States in Planetary Nebulae. Preprints2024, 2024082013. https://doi.org/10.20944/preprints202408.2013.v1
APA Style
Sadjadi, S., & Parker, Q. A. (2024). On the Ionisation Tolerance of C<sub>20</sub> Fullerene in Ground and Excited Electronic States in Planetary Nebulae. Preprints. https://doi.org/10.20944/preprints202408.2013.v1
Chicago/Turabian Style
Sadjadi, S. and Quentin Andrew Parker. 2024 "On the Ionisation Tolerance of C<sub>20</sub> Fullerene in Ground and Excited Electronic States in Planetary Nebulae" Preprints. https://doi.org/10.20944/preprints202408.2013.v1
Abstract
As the smallest member of the fullerene family, C20 is yet to be discovered in planetary nebulae. In this work, we present a quantum chemical study via density functional theory (DFT) on the ionization tolerance of this molecule in the space environment. Considering that the ionization and excitation phenomena play key roles in alerting the lifetime of a molecule, we examined both ground and excited electronic states potential energy surfaces (PES) of C20 and its cations C20q+. Our theoretical results indicate that the C20 cage tolerates a positive charge as high as 13+ via characterizing local minimum geometries on both mentioned electronic states. We also explored theoretically and systematically, scenarios in which the electronic structure of neutral C20 is excited to very high spin multiplicity (beyond triplet state) and local minimum molecular geometries with cage structure are well characterized. We anticipate that such structural resistance to excitation and ionization deliver a prolonged lifetime necessary for the spectroscopic detection of this interesting molecule and its cations in space and potentially in planetary nebulea (PN).
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
