Binggeli N, Altarelli M
The Abdus Salam International Center for Theoretical Physics, Trieste 34014 , Italy.
Phys Rev Lett. 2006 Jan 27;96(3):036805. doi: 10.1103/PhysRevLett.96.036805.
The origin of the correlation between surface reactivity and quantum-size effects, observed in recent experiments on the oxidation of ultrathin magnesium films, is addressed by means of ab initio calculations and model predictions. We show that the decay length in vacuum of the electronic local density of states at the Fermi energy exhibits systematic oscillations with film thickness, with local maxima induced when a quantum-well state at crosses the Fermi energy. The predicted changes in the decay length are expected to have a major impact on the electron transfer rate by tunneling, which has been proposed to control the initial sticking of in the oxidation process.
通过从头算计算和模型预测，探讨了在超薄镁膜氧化的近期实验中观察到的表面反应性与量子尺寸效应之间相关性的起源。我们表明，费米能级处电子局域态密度在真空中的衰减长度随薄膜厚度呈现出系统性振荡，当一个量子阱态穿过费米能级时会产生局部最大值。衰减长度的预测变化预计会对隧穿电子转移速率产生重大影响，而隧穿电子转移速率被认为控制着氧化过程中初始的吸附。
