First principles calculations of the Sc adsorption on Si(001)-c(2 × 4)

► Adsorption of Sc on Si (001)c(2 × 4). ► Adsorption study of one atom case to a 0.25 of a monolayer of Sc. ► Adsorption of one Sc in the trench between two Si dimers is the more stable structure. ► The adsorption of two Sc is at two consecutive valley-bridge sites along the trench between Si dimers. ► One dimensional Sc chains on the silicon surface is energetically and kinetically favorable.