Artículo
Adherence of model molecules to silica surfaces: first principle calculations
Fecha de publicación:
01/2013
Editorial:
Elsevier
Revista:
Physics Procedia
ISSN:
1875-3892
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The adherence of model molecules to crystal SiO2 surfaces is studied from first principle calculations at the DFT level. Adsorption energies are calculated which follow the experimental threads obtained elsewhere (Rivera et al.,2013). We study the quantum nature of the electronic charge transfer between the surface and the molecules, showing the localized and delocalized patterns associated to the repulsive and attractive case respectively.
Palabras clave:
Glass Surface
,
Adherence
,
Methylene Blue
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Identificadores
Colecciones
Articulos(CCT - PATAGONIA NORTE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Citación
Nuñez, Matias; Prado, Miguel Oscar; Adherence of model molecules to silica surfaces: first principle calculations; Elsevier; Physics Procedia; 48; 1-2013; 214-219
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