Abstract
We studied AlB nanowires as hydrogen storage materials based on density functional theory and Rigged QED theory. In this paper, we focused on the adsorption energy and the electronic structure of models. AlB nanowire models are compared with an Al nanowire model and AlB 2 crystal structure in terms of density of states, electron density, kinetic energy density, tension density and stress tensor density. These results revealed AlB nanowires do not have the conductivity, while the Al nanowire and AlB 2 bulk have it. It was also shown that the stabilization energies of AlB nanowires for the hydrogen adsorption are larger than that of Al nanowire. Adsorped hydrogens are more stable in the AlB nanowires than the Al nanowire.
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