Effect of embedding and cluster size on the ab initio study of potassium adsorption at rutile(110)
✍ Scribed by Thomas Bredow
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 102 KB
- Volume
- 75
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The results of Hartree᎐Fock ab initio model calculations for the Ž . adsorption of a single potassium atom on a bridging oxygen site of the rutile 110 surface are presented. The surface is simulated with small clusters Ti O and Ti O , either 2 4 4 8 embedded in a finite array of total ion potentials and point charges or saturated with H, OH, and H O. The effect of the different embedding techniques on physical aspects of 2 the adsorption process is discussed in terms of electronic structure and energetics.
Comparison of available experimental data and previous theoretical studies with the present results show that medium-sized model clusters give a reasonable description of the adsorption process, independent of the embedding method. For very small models, even the qualitative picture of the K-TiO interaction changes when different embedding 2 techniques are used. These results can be generalized to develop rules for designing cluster models for metal adsorption on rutile surfaces.