Adherence of model molecules to silica surfaces: first principle calculations

dc.creatorNuñez, Matias
dc.creatorPrado, Miguel Oscar
dc.date.accessioned2016-12-20T16:54:13Z
dc.date.accessioned2018-11-06T11:51:01Z
dc.date.available2016-12-20T16:54:13Z
dc.date.available2018-11-06T11:51:01Z
dc.date.created2016-12-20T16:54:13Z
dc.date.issued2013-01
dc.identifierNuñez, Matias; Prado, Miguel Oscar; Adherence of model molecules to silica surfaces: first principle calculations; Elsevier; Physics Procedia; 48; 1-2013; 214-219
dc.identifier1875-3892
dc.identifierhttp://hdl.handle.net/11336/9822
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1860167
dc.description.abstractThe 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.
dc.languageeng
dc.publisherElsevier
dc.relationinfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1875389213004926
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.phpro.2013.07.034
dc.rightshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectGLASS SURFACE
dc.subjectADHERENCE
dc.subjectMETHYLENE BLUE
dc.titleAdherence of model molecules to silica surfaces: first principle calculations
dc.typeArtículos de revistas
dc.typeArtículos de revistas
dc.typeArtículos de revistas


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