Theoretical investigation of LixBy nanostructures for Li-ion batteries and hydrogen storage capabilities

In this study stable geometries of LixBy (x=1-5,y=1-5) clusters and their hydrogen storage capabilities and Li-ion Batteries were investigated by means of Density Functional Theory (DFT). We examined some of the physics and chemical properties of these clusters. All the calculations were carried out by using DFT method and PBE with Quantum-ESPRESSO package program, Gaussian 09 package program, Chemcraft, Vesta, XCrySDen . We calculated stable-geometries, binding energy per atmos, the second diffence in energy (∆2𝐸) , dissociation energy (∆𝐸) , fermi energies (EF), total energy (ET), Density of state (DOS), average bond length, Homo-Lumo energy ranges, Band Structure .