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Ab initio density functional calculations were performed on a toroidal carbon C120 nanostructure with a single beryllium atom bonded to its outer surface. These calculations are based on DFT with the generalized gradient approximation PW91 (Perdew and Wang) as implemented in the Materials Studio v.4.3 code. The Dmol3 module was used to calculate, among others, total energy, charge density, HOMO-LUMO and Mulliken population analysis. On the basis of these results, the beryllium-coated toroidal carbon C120 nanostructure appears to be a good candidate for H2 storage with moderate adsorption energy.

Hydrogen Storage on Beryllium-Coated Toroidal Carbon Nanostructure C<sub>120</sub> Modeled with Density Functional Theory