Calculation of adsorption energies at silicon surfaces
β Scribed by Andreas Poredda; Karl Jug
- Book ID
- 116066946
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 890 KB
- Volume
- 313
- Category
- Article
- ISSN
- 0039-6028
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π SIMILAR VOLUMES
Adsorption energies for different surface and pore configurations were calculated by summing the Lennard-Jones potential for the interaction of an adsorbate molecule with the carbon surface. The calculations provide information on the adsorption potential as a function of pore configuration and spac
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