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...
Guardat en:
| Publicat a: | Superficies y vacío |
|---|---|
| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C.
2005
|
| Matèries: | |
| Accés en línia: | https://www.redalyc.org/articulo.oa?id=94218204 |
| Etiquetes: |
Sense etiquetes, Sigues el primer a etiquetar aquest registre!
|