Abstract
Recently, it was shown that Na and K on Al(111) will kick out a surface Al atom and occupy the substitutional site. For K also the on-top position is possible. In this contribution, we give an analysis of the adsorbate wave functions, surface density of states, and surface band structures. Different adsorption sites are considered, and it is shown that the mechanism of bonding in the substitutional geometry on Al differs from that in the “normal” on-surface geometry. In the first case the adatom-substrate interaction dominates, and the surface electronic structure is largely determined by the character of the Al surface vacancy, whereas in the second case the adatom-adatom interaction dominates. The theoretical results are compared with experimental studies of direct and inverse photoemission, suggesting the need of a re-analysis of the data.
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