3D Theoretical Study of Resonant Electron Exchange between the H– Ion and the Al(001) Surface Coated with Li+/Na+ Adsorbate

The features of the resonant electron exchange between the H– ion and the Al(001) surface coated with Li+/Na+ adsorbate are studied. Three-dimensional implementation of the wave-packet-propagation method is used for simulation. The Al(001) surface is described by a pseudopotential derived using density functional theory. A static model problem is considered. As a result of the analysis of the occupancy function of the H– ion, the electron-density dynamics, and the tunneling rate, it is found that there are periods of time during which the electron tunneled back from the adsorbate to the ion.