Artículos de revistas
Adherence of model molecules to silica surfaces: first principle calculations
Fecha
2013-01Registro en:
Nuñez, Matias; Prado, Miguel Oscar; Adherence of model molecules to silica surfaces: first principle calculations; Elsevier; Physics Procedia; 48; 1-2013; 214-219
1875-3892
Autor
Nuñez, Matias
Prado, Miguel Oscar
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.