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First‐principles study on STM current images of C2H2‐adsorbed Si(001) surface

We present a first‐principles electron‐transport investigation of a scanning tunneling microscopy (STM) image of an acetylene‐adsorbed Si(001) surface with an end‐bridge di‐σ adsorption configuration. In the simulated STM image, three bright spots are observed in the absorbed acetylene molecule and bare Si atoms, and one of them located on the molecule is darker than the others. Tunneling current is strongly affected by the π states of the bare Si atoms; however, the contributions of states around the absorbed molecule to the current is smaller. This leads to an STM image in which bare Si atoms look higher than the adsorbed acetylene molecule. This result corresponds to the experimental images observed by STM. Copyright © 2008 John Wiley & Sons, Ltd.