Electrostatic model calculations on multiple adsorption at NaCl surfaces

Abstract

ABSTRACT:A previously proposed electrostatic model for physisorption at ionic solids is extended to multiple adsorption of small molecules. A new algorithm is developed to avoid interpenetration of the interacting systems. The geometry optimization procedure is described. Ab initio calculations are used for the application of the method Ž . to the adsorption of CO and CO at NaCl 100 surfaces simulated by Na Cl clusters. The orientation of the adsorbate molecules in dependence on the cumulative atomic Ž . multipole moments CAMMs of the cluster atoms is discussed.