Comparative study of BxNyCz nanojunctions fragments

Detalhes bibliográficos
Autor(a) principal: Batista,Fabiana Aparecida de Souza
Data de Publicação: 2011
Outros Autores: Manzanares,Raquel Dastre, Reis Júnior,Magno dos, Custódio,Rogério, Carvalho,Ana Claudia Monteiro
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Materials research (São Carlos. Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392011000300002
Resumo: Theoretical analysis of formation energy and geometry was done to compare the relative stabilities of modified carbon nanostructures representative fragments. Structure and energies of formation were calculated at semiempirical level of theory. Depending of B-N pair localization on the molecular structures the formation enthalpy decreases. B-N substitution in tubular structures at low concentration decreases the energy when the tubes have small diameters. Our results are in according to experimental works which have shown that boron and nitrogen are met at region of defects in B X C Y N Z nanostructures.
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spelling Comparative study of BxNyCz nanojunctions fragmentsnanostructuressemiempirical methodsdopingboronnitrogenTheoretical analysis of formation energy and geometry was done to compare the relative stabilities of modified carbon nanostructures representative fragments. Structure and energies of formation were calculated at semiempirical level of theory. Depending of B-N pair localization on the molecular structures the formation enthalpy decreases. B-N substitution in tubular structures at low concentration decreases the energy when the tubes have small diameters. Our results are in according to experimental works which have shown that boron and nitrogen are met at region of defects in B X C Y N Z nanostructures.ABM, ABC, ABPol2011-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392011000300002Materials Research v.14 n.3 2011reponame:Materials research (São Carlos. Online)instname:Universidade Federal de São Carlos (UFSCAR)instacron:ABM ABC ABPOL10.1590/S1516-14392011005000050info:eu-repo/semantics/openAccessBatista,Fabiana Aparecida de SouzaManzanares,Raquel DastreReis Júnior,Magno dosCustódio,RogérioCarvalho,Ana Claudia Monteiroeng2011-10-18T00:00:00Zoai:scielo:S1516-14392011000300002Revistahttp://www.scielo.br/mrPUBhttps://old.scielo.br/oai/scielo-oai.phpdedz@power.ufscar.br1980-53731516-1439opendoar:2011-10-18T00:00Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)false
dc.title.none.fl_str_mv Comparative study of BxNyCz nanojunctions fragments
title Comparative study of BxNyCz nanojunctions fragments
spellingShingle Comparative study of BxNyCz nanojunctions fragments
Batista,Fabiana Aparecida de Souza
nanostructures
semiempirical methods
doping
boron
nitrogen
title_short Comparative study of BxNyCz nanojunctions fragments
title_full Comparative study of BxNyCz nanojunctions fragments
title_fullStr Comparative study of BxNyCz nanojunctions fragments
title_full_unstemmed Comparative study of BxNyCz nanojunctions fragments
title_sort Comparative study of BxNyCz nanojunctions fragments
author Batista,Fabiana Aparecida de Souza
author_facet Batista,Fabiana Aparecida de Souza
Manzanares,Raquel Dastre
Reis Júnior,Magno dos
Custódio,Rogério
Carvalho,Ana Claudia Monteiro
author_role author
author2 Manzanares,Raquel Dastre
Reis Júnior,Magno dos
Custódio,Rogério
Carvalho,Ana Claudia Monteiro
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Batista,Fabiana Aparecida de Souza
Manzanares,Raquel Dastre
Reis Júnior,Magno dos
Custódio,Rogério
Carvalho,Ana Claudia Monteiro
dc.subject.por.fl_str_mv nanostructures
semiempirical methods
doping
boron
nitrogen
topic nanostructures
semiempirical methods
doping
boron
nitrogen
description Theoretical analysis of formation energy and geometry was done to compare the relative stabilities of modified carbon nanostructures representative fragments. Structure and energies of formation were calculated at semiempirical level of theory. Depending of B-N pair localization on the molecular structures the formation enthalpy decreases. B-N substitution in tubular structures at low concentration decreases the energy when the tubes have small diameters. Our results are in according to experimental works which have shown that boron and nitrogen are met at region of defects in B X C Y N Z nanostructures.
publishDate 2011
dc.date.none.fl_str_mv 2011-09-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392011000300002
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392011000300002
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S1516-14392011005000050
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv ABM, ABC, ABPol
publisher.none.fl_str_mv ABM, ABC, ABPol
dc.source.none.fl_str_mv Materials Research v.14 n.3 2011
reponame:Materials research (São Carlos. Online)
instname:Universidade Federal de São Carlos (UFSCAR)
instacron:ABM ABC ABPOL
instname_str Universidade Federal de São Carlos (UFSCAR)
instacron_str ABM ABC ABPOL
institution ABM ABC ABPOL
reponame_str Materials research (São Carlos. Online)
collection Materials research (São Carlos. Online)
repository.name.fl_str_mv Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)
repository.mail.fl_str_mv dedz@power.ufscar.br
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