Al掺杂对Mg（0001）电子结构和H2离解性质的影响
Influences of Al doping on the electronic structure of Mg(0001) and dissociation property of H2
摘要：
采用密度泛函理论方法，系统地研究了Al原子掺杂对Mg（0001）表面电子结构和H2分子解离行为的影响.我们发现，对于Al掺杂的表面，掺杂层周围的表面弛豫从清洁的Mg（0001）表面的膨胀到收缩，由于电子的重新分布。掺杂后，功函数增大，费米能级附近的电子态主要分布在掺杂层周围。对于H2分子的解离，我们发现掺杂表面的能垒增大。特别是当第一层掺杂Al原子时，能垒增大了0.30 eV。然而，对于不同的掺杂长度，当掺杂层远离顶面时，解离能垒缓慢地降低到清洁Mg（0001）表面上的值。我们的结果很好地描述了Al掺杂后Mg（0001）表面的电子变化，揭示了Al原子掺杂提高Mg（0001）表面抗腐蚀性的一些可能机制。
英文摘要：
By using the density functional theory method, we systematically study the influences of the doping of an Al atom on the electronic structures of the Mg(0001) surface and dissociation behaviors of H2 molecules. We find that for the Al-doped surfaces, the surface relaxation around the doping layer changes from expansion of a clean Mg(0001) surface to contraction, due to the redistribution of electrons. After doping, the work function is enlarged, and the electronic states around the Fermi energy have a major distribution around the doping layer. For the dissociation of H2 molecules, we find that the energy barrier is enlarged for the doped surfaces. Especially, when the Al atom is doped at the first layer, the energy barrier is enlarged by 0.30 eV. For different doping lengths, however, the dissociation energy barrier decreases slowly to the value on a clean Mg(0001) surface when the doping layer is far away from the top surface. Our results well describe the electronic changes after Al-doping for the Mg(0001) surface, and reveal some possible mechanisms for improving the resistance to corrosion of the Mg(0001) surface by doping of Al atoms.
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