Theoretical investigation of electronic and geometric structure of $\mathrm{Me_{30}B_{60}}$ $\{\mathrm{Me=Ti,Sc}\}$ noncarbon fullerenes and hydrogen adsorption on their surface

Electronic and geometric structure of $\mathrm{Me_{30}B_{60}}$ $\{\mathrm{Me=Ti,Sc}\}$ noncarbon fullerenes is investigated by DFT calculations. The hydrogen adsorption values on the fullerene surfaces are calculated. It is shown that every metal atom in the fullerene can hold up to 2 hydrogen molecules. At that the value of the hydrogen adsorption energy is contained inside desirable interval 0.2–0.4 eV/(molecule $\mathrm H_2$) and the total amount of the hydrogen correspond to 5.4–5.6 %(mass.). It is established that $\mathrm{Sc_{30}B_{60}}$ fullerenes form the molecular crystal, but $\mathrm{Ti_{30}B_{60}}$ fullerenes form the covalent crystal structures.