A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters
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 1.86X10(14) and 5.98X10(14) active sites cm-2 respectively.
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| Main Authors: | , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedad Química de México A.C.
2006
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| Online Access: | http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2006000100005 |
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