Comparative study of BxNyCz nanojunctions fragments
Autor(a) principal: | |
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Data de Publicação: | 2011 |
Outros Autores: | , , , |
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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Materials research (São Carlos. Online) |
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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 |
_version_ |
1754212660424998912 |