Computational design of high hydrogen adsorption efficiency in molecular Sulflower

Calculations of the structure of molecular sulflower (C16S8) shows that this molecule, because of its planar structure, can adsorb up to 10 hydrogen molecules. The favorable mode of interaction is along the centers of mass of the alternate thiophene ring and the H-2 molecule, oriented vertically above and below at a distance of 3.2 A. The nature of interactions between the molecule and the hydrogen molecules is physical adsorption, and the moderate binding energy for this material suggests that potential hydrogen-storage devices can be constructed using this molecule.