Abstract
The chemisorption of one monolayer of Fe atoms on a Au-passivated Si(001) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on an ideal Si(001) surface is also considered for comparison. The chemisorption energy and layer projected density of states for a monolayer of Fe atoms on Au-passivated Si(001) surface are calculated and compared with that of the Fe atoms on an ideal Si(001) surface. The charge transfer is investigated. It is found that the most stable position is at the fourfold hollow site for the adsorbed Fe atoms, which might sit below the Au surface. Therefore there will be a Au–Fe mixed layer at the Fe/Au–Si(100) interface. It is found that the adsorbed Fe atoms cannot sit below the Si surface, indicating that a buffer layer of Au atoms may hinder the intermixing of Fe atoms and Si atoms at the Fe/Au–Si(001) interface effectively, which is in agreement with the experimental results.
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