Determination of preferential rare earth adatom adsorption geometries on Si(001)

The adsorption patterns of rare earth atoms on Si(001) were investigated using scanning tunneling microscopy measurements and density functional calculations. Stable configurations were systematically determined via calculation of binding energies of various adatom coverage and adsorption geometry. Competition between inter-adatom hybridization and Coulomb repulsion is the mechanism contributing to binding energy minima associated with commonly observed rare earth adsorption geometries. Comparison of stable configurations with experimental scanning tunneling microscopy images demonstrated accuracy of the theoretical models. This paves a way for the understanding of self-assembly of rare earth disilicide nanowires on vicinal Si(001) substrates.