A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters
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| Natura: | Artículo científico |
| Lingua: | en |
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Sociedad Química de México
2006
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| _version_ | 1876437219079618560 |
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| author | Clara Hilda Rios-Reyes |
| author_facet | Clara Hilda Rios-Reyes |
| contents | A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters Clara Hilda Rios-Reyes Rosa Luz Camacho-Mendoza Luis Humberto Mendoza-Huízar Multidisciplinaria (Ciencias Naturales y Exactas) silver active sites pseudopotentials electronic unit cell A theoretical quantum study on the distribution of electrophilicand nucleophilic active sites on silver surfaces with (100)orientation and modeled as finite clusters is reported. From Hartree-Fock and Density Functional Theory calculations with theLANL1MB and LANL2DZ basis set, we found that the electrophilicactive sites are extended and they are formed by a group of atoms.The nucleophilic active sites were located on hollow positions. Thenumbers of electrophilic and nucleophilic active sites were 1.86X1014and 5.98X1014 active sites cm-2 respectively. 2006 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47550105 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.50 |
| format | Artículo científico |
| id | redalyc_47550105 |
| institution | Redalyc |
| language | en |
| publishDate | 2006 |
| publisher | Sociedad Química de México |
| spellingShingle | A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters Clara Hilda Rios-Reyes Multidisciplinaria (Ciencias Naturales y Exactas) silver active sites pseudopotentials electronic unit cell A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters Clara Hilda Rios-Reyes Rosa Luz Camacho-Mendoza Luis Humberto Mendoza-Huízar Multidisciplinaria (Ciencias Naturales y Exactas) silver active sites pseudopotentials electronic unit cell A theoretical quantum study on the distribution of electrophilicand nucleophilic active sites on silver surfaces with (100)orientation and modeled as finite clusters is reported. From Hartree-Fock and Density Functional Theory calculations with theLANL1MB and LANL2DZ basis set, we found that the electrophilicactive sites are extended and they are formed by a group of atoms.The nucleophilic active sites were located on hollow positions. Thenumbers of electrophilic and nucleophilic active sites were 1.86X1014and 5.98X1014 active sites cm-2 respectively. 2006 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47550105 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.50 |
| title | A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) silver active sites pseudopotentials electronic unit cell |
| url | https://www.redalyc.org/articulo.oa?id=47550105 |