Influence of surface stress in the missing row reconstruction of fcc transition metals

摘要

Surface stress relief is often invoked as the driving force for surface reconstruction. The present ab initio total energy calculations show that it is not the case, at least for the missing row reconstruction undergone by the (110) surface of the face centered cubic transition metals. Instead, they show that the tendency to reconstruct or not is closely related to the sign and magnitude of the strain derivative of surface energy. Finally, they unambiguously confirm that relativistic effects are at the origin of this reconstruction.