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dc.contributor.author
Rossi Fernandez, Ana Cecilia  
dc.contributor.author
Castellani, Norberto Jorge  
dc.date.available
2020-03-16T22:09:31Z  
dc.date.issued
2019-11  
dc.identifier.citation
Rossi Fernandez, Ana Cecilia; Castellani, Norberto Jorge; Dipole moment effects in dopamine/N-doped-graphene systems; Elsevier Science; Surface Science; 693; 11-2019  
dc.identifier.issn
0039-6028  
dc.identifier.uri
http://hdl.handle.net/11336/99751  
dc.description.abstract
In the present work the effect exerted by N-doping on parameterscharacterizing dopamine adsorption on modified graphene substrate is theoretically studied.Moreover, an analysis of dipole moment properties of dopamine/N-doped-graphene systemwas performed in order to predict the feasibility of N-doped graphene system as a sensormaterial. Dopamine molecule anchors preferentially according to parallel modes ofadsorption, stabilizing predominantly through dispersive interactions and showing verysmall atomic charges. On the other hand, the anchoring on sites with one nitrogen atom inthe carbon monovacancy border is much more favored than on other sites, owing to noncovalenthydrogen bonding interactions. An analysis carried out about the modifications ofpolarization along the normal direction to the basal planes of graphene-based substrates,considering the most representative parallel modes of dopamine adsorption, indicated thatN-doping enhances such dipole moment changes, compared with regular graphene,particularly when dopamine anchors on N-graphitic defects with four nitrogen atoms asimpurities and N-pyridinic defects with one impurity nitrogen atom.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/restrictedAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
ADSORPTION  
dc.subject
DENSITY FUNCTIONAL CALCULATIONS  
dc.subject
DOPAMINE  
dc.subject
NITROGEN-DOPED GRAPHENE  
dc.subject.classification
Ingeniería de Procesos Químicos  
dc.subject.classification
Ingeniería Química  
dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS  
dc.title
Dipole moment effects in dopamine/N-doped-graphene systems  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2020-02-26T20:08:59Z  
dc.journal.volume
693  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Rossi Fernandez, Ana Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina  
dc.description.fil
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina  
dc.journal.title
Surface Science  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602819306090  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.susc.2019.121546