Abstract
Understanding the non-covalent interactions of various molecules with bowl-shaped carbon structures at a quantum-chemistry level is important for the design of new materials. In this work, adsorption of three important diatomic molecules (H2, CO, and HF) on a flat coronene molecule and bowl-shaped PAHs (corannulene, sumanene, and triazasumanene) was theoretically investigated. The considerable increase of the interaction energy (Eint) was found for all molecules inside the curved structures compared to coronene (the increase was up to 2 × ). It was shown that dispersion interactions play the main role in total attraction for H2 and CO molecules. For HF molecules, the importance of induction (Eind) and electrostatics (Eel) for adsorption was revealed. QTAIM and IGM analyses showed the existence of non-covalent interactions (H2, CO) and H-bonding (HF) between the adsorbate molecules and the adsorbents. The obtained results establish the potential use of the studied bowl-shaped carbon structures in gas adsorbent systems.
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