A grand ensemble Monte Carlo study of metal adsorption on a (110) bcc substrate

Abstract The multilayer adsorption of a metal on a (110) bcc substrate has been studied by a grand-canonical Monte Carlo simulation in continuous, three-dimensional space. The obtained values of the critical parameters are compared with the results of a similar 2D Monte Carlo calculation and are interpreted in the spirit of the theory of Asada. A sharp transition from monolayer to multilayer adsorption is observed. The transition is accompanied by a substantial structural rearrangement in the adlayers immediately at the substrate. Generally it appears that the inclusion of the third dimension in the simulation reveals some important features of the phase transition and of the structure of t…