1997
DOI: 10.1002/(sici)1097-461x(1997)63:3<685::aid-qua10>3.0.co;2-4
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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 . multi… Show more

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