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By using the density functional theory method, we systematically study theinfluences of the doping of an Al atom on the electronic structures of theMg(0001) surface and dissociation behaviors of H2 molecules. We find that forthe Al-doped surfaces, the surface relaxation around the doping layer changesfrom expansion of a clean Mg(0001) surface to contraction, due to theredistribution of electrons. After doping, the work function is enlarged, andthe electronic states around the Fermi energy have a major distribution aroundthe doping layer. For the dissociation of H2 molecules, we find that the energybarrier is enlarged for the doped surfaces. Especially, when the Al atom isdoped at the first layer, the energy barrier is enlarged by 0.30 eV. Fordifferent doping lengths, however, the dissociation energy barrier decreasesslowly to the value on a clean Mg(0001) surface when the doping layer is faraway from the top surface. Our results well describe the electronic changesafter Al-doping for the Mg(0001) surface, and reveal some possible mechanismsfor improving the resistance to corrosion of the Mg(0001) surface by doping ofAl atoms.

Influences of Al doping on the electronic structure of Mg(0001) and dissociation property of H2