A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters

A quantum chemistry study for possible sulfur adsorbate structures on the basal plane of graphite clusters has beenmade using the MNDO method. The potential energy curves showed the possible formation of S atoms, sulfur dimer and trimer adsorbates on top and bridge substrate positions, whereas neith...

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Detalles Bibliográficos
Autores principales: Vicente, José Luis, Mola, Eduardo Elías, Appignanessi, G., Zubimendi, J. L., Vázquez, L., Salvarezza, Roberto Carlos, Arvia, Alejandro Jorge
Formato: Articulo
Lenguaje:Inglés
Publicado: 1996
Materias:
Ciencias Exactas
Química
Quantum chemistry
Sulfur adsorbate structures
Graphite clusters
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/118333
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
Descripción
Sumario:A quantum chemistry study for possible sulfur adsorbate structures on the basal plane of graphite clusters has beenmade using the MNDO method. The potential energy curves showed the possible formation of S atoms, sulfur dimer and trimer adsorbates on top and bridge substrate positions, whereas neither sulfur atom, dimer, nor trimer adsorption binding to hollow position could be formed. Results gave support to a recently reported interpretation for sulfur atom adsorption on the basal plane of graphite based upon scanning tunneling microscopy data.

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