CO adsorption on doped MgO(100) surface: A theoretical study by DFT cluster embedding
A density functional cluster embedding approach is applied to study the influences of the impurities in CO adsorption on the MgO surface. A 60-atom cluster centered at the impurity site and embedded in an array of 1680 point charges, models the doped MgO(100) surface. Cr and Ni substitutional impuri...
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| Publié dans: | Superficies y vacío |
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| Auteurs principaux: | , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C.
2005
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| Sujets: | |
| Accès en ligne: | https://www.redalyc.org/articulo.oa?id=94218204 |
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