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dc.contributor.author
Silva, Alexander Martins
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dc.contributor.author
Rojas, Mariana Isabel
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dc.date.available
2018-10-10T20:16:27Z
dc.date.issued
2016-12
dc.identifier.citation
Silva, Alexander Martins; Rojas, Mariana Isabel; Electric and structural properties of polymeric graphite carbon nitride (g-C3N4): A Density Functional Theory study; Elsevier Science; Computational and Theoretical Chemistry; 1098; 12-2016; 41-49
dc.identifier.issn
2210-271X
dc.identifier.uri
http://hdl.handle.net/11336/62138
dc.description.abstract
Graphite carbon nitride (g-C3N4) is a new class of N-doped material that exists in 2D and 3D structures. They are nanoporous materials with multiple technological applications. That is why we present here a complete Density Functional Theory study about the properties of (2D) sheets: triazine and tri-s-triazine and the (3D) crystals. The layers can be stacked in different forms on the crystals. Thus, we consider different stacking types and calculate the adhesion energy between the layers. We also simulate the X-ray diffraction pattern (XRD) and Transmission Electron Microscopy (TEM) pattern using the optimized geometries, because all these data are useful for experimentalists. As g-C3N4 is an organic semiconductor, we inform the electrical properties for sheets and crystals. We perform band diagrams using symmetry paths in the Brillouin zone (BZ) and Density of States (DOS) calculations. We compare graphene and graphite materials with 2D and 3D g-C3N4 structures, because they are a good reference as they are well known.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Density Functional Theory Calculation
dc.subject
Graphite Carbon Nitride
dc.subject
Properties
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Electric and structural properties of polymeric graphite carbon nitride (g-C3N4): A Density Functional Theory study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-09-10T15:47:51Z
dc.journal.volume
1098
dc.journal.pagination
41-49
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Silva, Alexander Martins. Instituto Nacional de Metrologia; Brasil
dc.description.fil
Fil: Rojas, Mariana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.journal.title
Computational and Theoretical Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S2210271X16304431
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.comptc.2016.11.004
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