Effects of N doping on the electronic properties of a small carbon atomic chain with distinct sp2 terminations: A first-principles study

Detalhes bibliográficos
Autor(a) principal: Santos, Renato B. dos
Data de Publicação: 2011
Outros Autores: Rivelino, Roberto, Mota, F. de Brito, Gueorguiev, G. K.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/16471
Resumo: p. 1-8
id UFBA-2_28ae320b457c52072379b9fd9a1a3d8b
oai_identifier_str oai:repositorio.ufba.br:ri/16471
network_acronym_str UFBA-2
network_name_str Repositório Institucional da UFBA
repository_id_str 1932
spelling Santos, Renato B. dosRivelino, RobertoMota, F. de BritoGueorguiev, G. K.2014-10-27T22:12:05Z2014-10-27T22:12:05Z20111550-235Xhttp://repositorio.ufba.br/ri/handle/ri/16471v. 84p. 1-8Carbon nanostructures consisting of corannulene/coronene-like pieces connected by atomic chains and doped with nitrogen atoms have been addressed by carrying out first-principles calculations within the framework of the spin-polarized density functional theory. Our results show that the conformation, charge distributions, and spin states are significantly influenced by the nitrogen incorporation in comparison to these characteristics of similar pure carbon structures. Higher concentration of incorporated nitrogen leads to a smaller highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO-LUMO) gap and different conductive states near the Fermi level. In turn the different location of the N-incorporation sites allows switching on and off of the π-electron magnetism in these systems. We found that the rotational deformation of the terminations with respect to the carbon chain depends on the number and the location of the incorporated N atoms. The most stable N-doped structures exhibit a relative rotation of the terminations of approximately 90 degrees. These findings indicate that by controllable N doping one can tune the conducting channel of carbon chains connected to sp2 terminations; thus obtaining low band-gap nano-units.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-04-15T13:33:51Z No. of bitstreams: 1 Renato B. dos Santos.pdf: 982477 bytes, checksum: e44ce019f1cbccd570e57e99d93f2291 (MD5)Approved for entry into archive by Alda Lima da Silva (sivalda@ufba.br) on 2014-10-27T22:12:05Z (GMT) No. of bitstreams: 1 Renato B. dos Santos.pdf: 982477 bytes, checksum: e44ce019f1cbccd570e57e99d93f2291 (MD5)Made available in DSpace on 2014-10-27T22:12:05Z (GMT). No. of bitstreams: 1 Renato B. dos Santos.pdf: 982477 bytes, checksum: e44ce019f1cbccd570e57e99d93f2291 (MD5) Previous issue date: 2011http://dx.doi.org/ 10.1103/PhysRevB.84.075417reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAEffects of N doping on the electronic properties of a small carbon atomic chain with distinct sp2 terminations: A first-principles studyPhysical Review Binfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleBrasilinfo:eu-repo/semantics/openAccessengORIGINALRenato B. dos Santos.pdfRenato B. dos Santos.pdfapplication/pdf982477https://repositorio.ufba.br/bitstream/ri/16471/1/Renato%20B.%20dos%20Santos.pdfe44ce019f1cbccd570e57e99d93f2291MD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/16471/2/license.txt0d4b811ef71182510d2015daa7c8a900MD52TEXTRenato B. dos Santos.pdf.txtRenato B. dos Santos.pdf.txtExtracted texttext/plain38580https://repositorio.ufba.br/bitstream/ri/16471/3/Renato%20B.%20dos%20Santos.pdf.txt6f2527b8b1dd447923e46223f0fde7dcMD53ri/164712022-03-23 20:18:53.671oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-03-23T23:18:53Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Effects of N doping on the electronic properties of a small carbon atomic chain with distinct sp2 terminations: A first-principles study
dc.title.alternative.pt_BR.fl_str_mv Physical Review B
title Effects of N doping on the electronic properties of a small carbon atomic chain with distinct sp2 terminations: A first-principles study
spellingShingle Effects of N doping on the electronic properties of a small carbon atomic chain with distinct sp2 terminations: A first-principles study
Santos, Renato B. dos
title_short Effects of N doping on the electronic properties of a small carbon atomic chain with distinct sp2 terminations: A first-principles study
title_full Effects of N doping on the electronic properties of a small carbon atomic chain with distinct sp2 terminations: A first-principles study
title_fullStr Effects of N doping on the electronic properties of a small carbon atomic chain with distinct sp2 terminations: A first-principles study
title_full_unstemmed Effects of N doping on the electronic properties of a small carbon atomic chain with distinct sp2 terminations: A first-principles study
title_sort Effects of N doping on the electronic properties of a small carbon atomic chain with distinct sp2 terminations: A first-principles study
author Santos, Renato B. dos
author_facet Santos, Renato B. dos
Rivelino, Roberto
Mota, F. de Brito
Gueorguiev, G. K.
author_role author
author2 Rivelino, Roberto
Mota, F. de Brito
Gueorguiev, G. K.
author2_role author
author
author
dc.contributor.author.fl_str_mv Santos, Renato B. dos
Rivelino, Roberto
Mota, F. de Brito
Gueorguiev, G. K.
description p. 1-8
publishDate 2011
dc.date.issued.fl_str_mv 2011
dc.date.accessioned.fl_str_mv 2014-10-27T22:12:05Z
dc.date.available.fl_str_mv 2014-10-27T22:12:05Z
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://repositorio.ufba.br/ri/handle/ri/16471
dc.identifier.issn.none.fl_str_mv 1550-235X
dc.identifier.number.pt_BR.fl_str_mv v. 84
identifier_str_mv 1550-235X
v. 84
url http://repositorio.ufba.br/ri/handle/ri/16471
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.country.fl_str_mv Brasil
dc.source.pt_BR.fl_str_mv http://dx.doi.org/ 10.1103/PhysRevB.84.075417
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
instacron:UFBA
instname_str Universidade Federal da Bahia (UFBA)
instacron_str UFBA
institution UFBA
reponame_str Repositório Institucional da UFBA
collection Repositório Institucional da UFBA
bitstream.url.fl_str_mv https://repositorio.ufba.br/bitstream/ri/16471/1/Renato%20B.%20dos%20Santos.pdf
https://repositorio.ufba.br/bitstream/ri/16471/2/license.txt
https://repositorio.ufba.br/bitstream/ri/16471/3/Renato%20B.%20dos%20Santos.pdf.txt
bitstream.checksum.fl_str_mv e44ce019f1cbccd570e57e99d93f2291
0d4b811ef71182510d2015daa7c8a900
6f2527b8b1dd447923e46223f0fde7dc
bitstream.checksumAlgorithm.fl_str_mv MD5
MD5
MD5
repository.name.fl_str_mv Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)
repository.mail.fl_str_mv
_version_ 1801502532607934464

Registros relacionados