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Mg-Doped Gan Nanostructures: Energetics, Magnetism, And H2 Adsorption, Qian Wang, Qiang Sun, Puru Jena, Yoshiyuki Kawazoe

Physics Publications

Using density functional theory and generalized gradient approximation for exchange and correlation potential we show that Mg-doped GaN nanocages and nanotubes can be magnetic with Mg-contributed spins distributed over the neighboring N sites. Mg atoms show no tendency for clustering due to the positive charge residing on them; they can trap hydrogen in molecular form via the charge polarization mechanism. The binding energies of hydrogen lie in the range of 0.1–0.2 eV/H2, which are ideal for storage applications under ambient thermodynamic conditions.