Producción Científica Profesorado

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



Mendoza Huizar, Luis Humberto

2006

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 and Luis Humberto Mendoza-Huízar. ISSN 1870-249X


Abstract


A theoretical quantum study on the distribution of electrophilic and 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 the LANL1MB and LANL2DZ basis set, we found that the electrophilic active sites are extended and they are formed by a group of atoms. The nucleophilic active sites were located on hollow positions. The numbers of electrophilic and nucleophilic active sites were 1.86X1014 and 5.98X1014 active sites cm-2 respectively.



Producto de Investigación




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