Elastic interactions of Fe adatoms on Cu(111) at the mesoscale

Abstract

An extended elastic eigenvector approach had earlier been developed to interpret ab-initio calculations of adatom interactions. It shows oscillating interactions as well as trio- and quarto (multisite) terms within clusters. It is now applied to the interaction of Fe adatoms on Cu(111).The extended approach differs from previous calculations by using a sharp cutoff - generating oscillating interactions - and by taking into account interacting dimers - generating strong anisotropies and multisite terms. Additional weak anisotropy stems from the substrate and from the surface Brillouin zone shape.This approach has 3 free parameters which have been fitted to first principles interactions of Fe adatoms on Cu(111). Elastic adatom pair interactions and dimer-dimer interactions at mesoscale separations show a reasonable good fit to the first principles interactions. At smaller separations elastic interaction values remain questionable. To enable a comparison with future first principle calculations also dimer-monomer interactions are shown.Some conclusions on initial adatom formation and diffusion are proposed and open questions are formulated.