Buckybowls such as corannulene are bowl-shaped (geodesic) molecules that can bind small gaseous molecules. Adsorbate binding is enhanced by the curvature of the Buckybowl compared to planar molecular analogues such as coronene. Inspired by this insight, this work utilizes density functional theory to investigate impacts of Buckybowl structure on the binding of gaseous molecules in order to identify trends in binding energies and suggest potential modifications to enhance adsorbate binding. It is found that targeted derivatization of the Buckybowls for example to act as Lewis bases or to enhance van der Waals or hydrogen bonding can significantly enhance the capability to bind relevant adsorbates such as dihydrogen or gaseous pollutants.

Computational studies of gas adsorption to buckybowls

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