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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| 出版年: | Superficies y vacío |
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| 主要な著者: | , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C.
2005
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| 主題: | |
| オンライン･アクセス: | https://www.redalyc.org/articulo.oa?id=94218204 |
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