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| Format: | Artículo científico |
| Language: | en |
| Published: |
Sociedad Química de México
2006
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| Online Access: | https://www.redalyc.org/articulo.oa?id=47550105 |
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Table of 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