LAPW CALCULATIONS OF RH(001) SURFACE RELAXATION

Linearized Augmented Plane Wave total energy calculations for a Rh(001) surface predict a 5.1% contraction of the separation between the outer two Rh planes, relative to bulk, and virtually no change in the separation of the 2nd and 3rd layers. They also show that an adsorbed monolayer of H reduces the contraction of the outer Rh layer separation to about 1.4%. These results make it plausible that low energy electron diffraction experiments which imply that Rh(001) is unrelaxed were performed in the presence of undetected, adsorbed H. © 1990.