INCONSISTENCY OF THE DENSITY-FUNCTIONAL THEORY OF ADSORPTION WHEN USING COMPUTER-SIMULATIONS

The authors compare predictions of a recent density-functional theory for adsorption of argon onto a solid-carbon-dioxide substrate with Monte Carlo simulations of exactly the same system. The basic predictions of the density-functional theory are shown to be qualitatively at variance with the simulation results. In particular, the simulations show predominantly monolayer adsorption, with a second layer forming at higher bulk densities. There is no sign of the thick structureless films predicted by the recent density-functional theory. © 1979 The American Physical Society.