Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons

Detalhes bibliográficos
Autor(a) principal: Rodrigues, J. N. B.
Data de Publicação: 2013
Outros Autores: Gonçalves, Paulo André Dias, Santos, Jaime E., Castro Neto, A. H.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/1822/25081
Resumo: Versão 'draft'
id RCAP_7ac72e375ef04e04231b82f11eca25e7
oai_identifier_str oai:repositorium.sdum.uminho.pt:1822/25081
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbonsGraphene nanoribbonsStone-Wales defectsThermodynamics of one-dimensional modelsScience & TechnologyVersão 'draft'We construct a three-color Potts-like model for the graphene zigzag edge reconstructed with Stone-Wales carbon rings in order to study its thermal equilibrium properties. We consider two cases which have different ground states: the edge with nonpassivated dangling carbon bonds and the edge fully passivated with hydrogen. We study the concentration of defects perturbing the ground-state configuration as a function of the temperature. The defect concentration is found to be exponentially dependent on the effective parameters that describe the model at all temperatures. Moreover, we analytically compute the domain-size distribution of the defective domains and conclude that it does not have fat tails. In an appendix, we show how the exchange parameters of the model can be estimated using density functional theory results. Such equilibrium mechanisms place a lower bound on the concentration of defects in zigzag edges since the formation of such defects is due to nonequilibrium kinetic mechanisms.Fundação para a Ciência e a Tecnologia (FCT), Operational Program Human Potential (POPH) of the QREN, FEDER through the COMPETE ProgramAmerican Physical SocietyUniversidade do MinhoRodrigues, J. N. B.Gonçalves, Paulo André DiasSantos, Jaime E.Castro Neto, A. H.20132013-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/25081eng1098-01211550-235X10.1103/PhysRevB.87.134204http://dx.doi.org/10.1103/PhysRevB.87.134204info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:03:52Zoai:repositorium.sdum.uminho.pt:1822/25081Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T18:54:03.152382Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
title Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
spellingShingle Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
Rodrigues, J. N. B.
Graphene nanoribbons
Stone-Wales defects
Thermodynamics of one-dimensional models
Science & Technology
title_short Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
title_full Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
title_fullStr Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
title_full_unstemmed Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
title_sort Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
author Rodrigues, J. N. B.
author_facet Rodrigues, J. N. B.
Gonçalves, Paulo André Dias
Santos, Jaime E.
Castro Neto, A. H.
author_role author
author2 Gonçalves, Paulo André Dias
Santos, Jaime E.
Castro Neto, A. H.
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Rodrigues, J. N. B.
Gonçalves, Paulo André Dias
Santos, Jaime E.
Castro Neto, A. H.
dc.subject.por.fl_str_mv Graphene nanoribbons
Stone-Wales defects
Thermodynamics of one-dimensional models
Science & Technology
topic Graphene nanoribbons
Stone-Wales defects
Thermodynamics of one-dimensional models
Science & Technology
description Versão 'draft'
publishDate 2013
dc.date.none.fl_str_mv 2013
2013-01-01T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/1822/25081
url http://hdl.handle.net/1822/25081
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1098-0121
1550-235X
10.1103/PhysRevB.87.134204
http://dx.doi.org/10.1103/PhysRevB.87.134204
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
_version_ 1799132321319747584

Registros relacionados