Energetics of Ge addimers on the Si(1 0 0) and Ge(1 0 0) surfaces: a comparative study

The adsorption energetics of Ge dimers on the (1 0 0) surfaces of Ge and Si has been investigated using the first-principles molecular dynamics method. Four high-symmetry configurations have been considered and fully relaxed. The most stable configuration for Ge dimers on Si(1 0 0) is found to be in the trough between two surface dimer rows, oriented parallel to the substrate Si dimers. These results are consistent with recent experimental studies of the system using the scanning tunneling microscopy (STM), and help to clarify some existing controversies on the interpretation of the STM images. In contrast, for Ge dimers on Ge(1 0 0), the most stable configuration is on top of the substrate dimer row.