Hydrogen storage and electronic properties of C-20, C15M5 and H-2@C(15)M5 (M = Al, Si, Ga, Ge) nanoclusters

Density functional theory has been used to optimize and to investigate the mechanical, thermal, electronic and optical properties of exohedral, endohedral and heteroatom substituted excellent host family of fullerenes. In this study, we have investigated hydrogen molecule encapsulation properties of C-20 , aluminum, silicon, gallium and germanium doped C-20 fullerenes. We also examined the electronic properties. It was observed that by heteroatom doping it is possible to manipulate the electronic properties of the studied clusters and within the doped clusters, C15Si5 shows the most effective interaction and it is the most sensitive to the presence of H-2 molecule. (C) 2021 Elsevier B.V. All rights reserved.