Abstract
Using the self-consistent tight-binding linear muffin-tin orbital method, we have investigated the electronic structure and adsorption properties of one monolayer Au atoms on a Si (111) surface. The total energies, the layer projected density of states and the charge distributions are calculated in detail. Our calculations show that the most stable position is on the interstitial center site above the Si (111) surface for the adsorbed Au atoms. It is possible for the Au atoms to sit below the Si surface, resulting in a Au – Si mixed layer at the Au/Si interface, which is in good agreement with the experimental results.
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