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Electrostatic model calculations on multiple adsorption at NaCl surfaces

✍ Scribed by Karl Jug; André M. Schmidt; Heiko Gerwens

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
227 KB
Volume
63
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

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. 2 2 5 2 5

The orientation of the adsorbate molecules in dependence on the cumulative atomic Ž . multipole moments CAMMs of the cluster atoms is discussed.

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