Surface Reconstruction of Si(001)

Despite the enormous progress in experimental surface science, notably with spectroscopic methods exploiting synchrotron radiation and scanning tunneling microscopy, computations remain one of the most useful sources for accurate data on surface structures. In fact, quite often it is the combination of experimental and computed results, which gives the most reliable data of surface structures. As an example, let us apply MedeA® to the Si(001) surface. This surface is the typical substrate in the manufacturing of semiconducting devices.