Abstract
The tunneling current flowing between molecule-adsorbed Si(001) surfaces and a tip in scanning tunneling microscopy (STM) is studied using the first-principles electron-transport calculations. The amount of the tunneling current evaluated in this study is consistent with the experimental results. The tunneling current with the tip above the molecule-adsorbed dimer is lower than that with the tip above the bare dimer, which is interpreted by the stabilization of the Si–Si π bonding states due to adsorption of the molecules. These results agree with the experimental results, where molecule-adsorbed dimers look geometrically lower than bare dimers.
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