Mg-doped GaN nanostructures: Energetics, magnetism, and H2 adsorption

Wang, Qian; Sun, Qiang; Jena, Puru; Kawazoe, Yoshiyuki
January 2009
Applied Physics Letters;1/5/2009, Vol. 94 Issue 1, p013108
Academic Journal
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.


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