SURFACE RECONSTRUCTION AND MANY-ATOM MODELS

The (110)(1 x 2) missing-row reconstruction of the seven FCC metals Ni, Pd, Pt, Cu, Ag, Au and Al has been studied using the effective medium theory (EMT). A clear trend in the tendency to reconstruct has been observed when going from the 3d metals Ni and Cu to 5d metals Pt and Au. The results are discussed together with some previous calculations using other many-atom models for total energy calculation in metals. The tendency to undergo reconstruction is found to be related to the anisotropy of surface energies on (111) and (110) surfaces. By investigating the effective two-body and three-body interactions on the surface it is shown that the missing-row reconstruction is related to the effective repulsion between adjacent nearest neighbour rows on the unreconstructed (110) surface. Restriction of the atomic interactions to the nearest neighbours only makes all the recent many-atom models favour the missing-row structure.