Abstract
We investigated the stable structures of oxygen-adsorbed Si(001) surfaces and their electronic states. For this study, the first-principles molecular dynamics method with the ultra-soft pseudo-potential scheme of Vanderbilt was applied. We found three (meta)stable sites for atomic oxygen adsorption — a dimer bridge and two different back-bond sites. The back-bond site of the down dimer-atom is the most stable. Here, the original dimer bond is preserved and the stress of the back-bond is released. The electronegativity of oxygen enhances the difference of ionicity between the dimer atoms. Further, it is shown that this oxygenadsorbed site can be identified using scanning tunneling microscopy.
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