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
id I19-R120-10915-118333
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
Quantum chemistry
Sulfur adsorbate structures
Graphite clusters
spellingShingle Ciencias Exactas
Química
Quantum chemistry
Sulfur adsorbate structures
Graphite clusters
Vicente, José Luis
Mola, Eduardo Elías
Appignanessi, G.
Zubimendi, J. L.
Vázquez, L.
Salvarezza, Roberto Carlos
Arvia, Alejandro Jorge
A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
topic_facet Ciencias Exactas
Química
Quantum chemistry
Sulfur adsorbate structures
Graphite clusters
description 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.
format Articulo
Articulo
author Vicente, José Luis
Mola, Eduardo Elías
Appignanessi, G.
Zubimendi, J. L.
Vázquez, L.
Salvarezza, Roberto Carlos
Arvia, Alejandro Jorge
author_facet Vicente, José Luis
Mola, Eduardo Elías
Appignanessi, G.
Zubimendi, J. L.
Vázquez, L.
Salvarezza, Roberto Carlos
Arvia, Alejandro Jorge
author_sort Vicente, José Luis
title A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
title_short A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
title_full A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
title_fullStr A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
title_full_unstemmed A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
title_sort quantum chemistry approach to possible sulfur adsorbate structures on the basal plane of graphite clusters
publishDate 1996
url http://sedici.unlp.edu.ar/handle/10915/118333
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