Hydrogen Storage on Beryllium-Coated Toroidal Carbon Nanostructure C_(120) modeled with Density Functional Theory

摘要

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 Dmol~3 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 C_(120) nanostructure appears to be a good candidate for H_2 storage with moderate adsorption energy.