Theoretical aspects of vertical and lateral manipulation of atoms

Using total energy calculations, based on interaction potentials from the embedded atom method, we show that the presence of the tip not only lowers the barrier for lateral diffusion of the adatom towards it, but also shifts the corresponding saddle point. For a Cu adatom at a (100) microfacetted step on Cu(111) this shift is 0.6 A. The effect of the tip geometry and shape on the energetics of lateral manipulation was found to be subtle. In the case of vertical manipulation of a Cu adatom on flat, stepped, and kinked Cu surfaces we find an unusual but interesting result. It is found that as the tip approaches the surface, it becomes easier to extract the adatom from the stepped and kinked surfaces, as compared to the flat surface. This counter intuitive result can be explained in terms of tip induced changes in the bonding of the adatom to its low coordinated surroundings.