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dc.contributor.author
Soldano, Germán
dc.contributor.author
Juarez, Maria Fernanda
dc.contributor.author
Teo, Barry W. T.
dc.contributor.author
Santos, Elizabeth del Carmen
dc.date.available
2017-12-22T19:33:03Z
dc.date.issued
2014-11
dc.identifier.citation
Santos, Elizabeth del Carmen; Teo, Barry W. T.; Juarez, Maria Fernanda; Soldano, Germán; Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics; Pergamon-Elsevier Science Ltd.; Carbon; 78; 11-2014; 181-189
dc.identifier.issn
0008-6223
dc.identifier.uri
http://hdl.handle.net/11336/31435
dc.description.abstract
Edges play a determining role in the electronic and transport properties of graphene, how-ever, their actual morphology and configuration remain unknown. Using ab initio thermo-dynamics, we have systematically studied the stability and structure of armchair andzigzag edges of graphene in pure O2and combined O2and H2environments. In total, 81different nanostructures were investigated, however, only a few of them domain the phasediagram. Our calculations show that zigzag edges are less stable than armchair edges.Nonetheless, the former exhibit a much richer diversity in terms of structures. The oxy-gen-terminated edges occupy the largest regions in the phase stability diagram in compar-ison with hydrogen-oxygen-terminated edges, which correspond to carboxyl and alcoholfunctional groups
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Pergamon-Elsevier Science Ltd.
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Graphene Oxidation
dc.subject
Ab Initio Thermodynamics
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Hydrogen Oxygen Atmosphere
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Surface Phase Diagram
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-12-21T16:58:10Z
dc.journal.volume
78
dc.journal.pagination
181-189
dc.journal.pais
Estados Unidos
dc.journal.ciudad
New York
dc.description.fil
Fil: Soldano, Germán. 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.description.fil
Fil: Juarez, Maria Fernanda. Ulm University; Alemania
dc.description.fil
Fil: Teo, Barry W. T.. National University of Singapore; Singapur
dc.description.fil
Fil: Santos, Elizabeth del Carmen. Ulm University; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
dc.journal.title
Carbon
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.carbon.2014.06.070
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0008622314006162
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