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Journal of the Mexican Chemical Society

Print version ISSN 1870-249X

Abstract

RIOS-REYES, Clara Hilda; CAMACHO-MENDOZA, Rosa Luz  and  MENDOZA-HUIZAR, Luis Humberto. A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters. J. Mex. Chem. Soc [online]. 2006, vol.50, n.1, pp.19-27. ISSN 1870-249X.

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.

Keywords : active sites; silver; pseudopotentials; electronic unit cell.

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