Producción Científica Profesorado

A theoretical quantum study on the distribution of electrophilicand nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters



Camacho Mendoza, Rosa Luz

2006

Clara Hilda Rios-Reyes, Rosa Luz Camacho-Mendoza, Luis Humberto Mendoza-Huízar, J. Mex. Chem. Soc. 2006, 50(1), 19-27ISSN 1870-249X


Abstract


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 HartreeFockand 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



Producto de Investigación




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