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

Bibliographic Details
Main Author: Rodrigues, J. N. B.
Publication Date: 2013
Other Authors: Gonçalves, Paulo André Dias, Santos, Jaime E., Castro Neto, A. H.
Format: Article
Language: eng
Source: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Download full: http://hdl.handle.net/1822/25081
Summary: Versão 'draft'
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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:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2024-05-11T04:44:30Zoai:repositorium.sdum.uminho.pt:1822/25081Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-28T14:57:10.916427Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
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:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron:RCAAP
instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron_str RCAAP
institution RCAAP
reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository.name.fl_str_mv Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
repository.mail.fl_str_mv info@rcaap.pt
_version_ 1833594998632742912

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