Hydrogen storage and electronic properties of C20, C15M5 and H2@C15M5 (M?=?Al, Si, Ga, Ge) nanoclusters

Abstract

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 C20, aluminum, silicon, gallium and germanium doped C20 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 H2 molecule. © 2021 Elsevier B.V.