Electronic properties of conjugated polymers studies by quantum molecular dynamics simulations
Autor(a) principal: | |
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Data de Publicação: | 2002 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/1822/3354 |
Resumo: | The growing interest in using organic materials, specifically polymers, as active media for optoelectronic devices demands a deep knowledge of the properties and behaviour at the molecular level. The lack of experimental studies at the molecular scale drives the attention to theoretical methods used to solve the Schrodinger equation of large clusters with suitable approximations. Here we present the structural and dynamic results obtained for individual molecules of poly(p-phenylene vinylene) (PPV) and polydiacetilene (PDA), through self-consistent molecular dynamics calculations with semi-empirical quantum chemistry at the complete neglect of differential overlap (CNDO). |
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Electronic properties of conjugated polymers studies by quantum molecular dynamics simulationsCharge-induced defectsScience & TechnologyThe growing interest in using organic materials, specifically polymers, as active media for optoelectronic devices demands a deep knowledge of the properties and behaviour at the molecular level. The lack of experimental studies at the molecular scale drives the attention to theoretical methods used to solve the Schrodinger equation of large clusters with suitable approximations. Here we present the structural and dynamic results obtained for individual molecules of poly(p-phenylene vinylene) (PPV) and polydiacetilene (PDA), through self-consistent molecular dynamics calculations with semi-empirical quantum chemistry at the complete neglect of differential overlap (CNDO).WileyUniversidade do MinhoAlmeida, A. M.Ramos, Marta M. D.Ribeiro, R. M.2002-052002-05-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/3354eng“Macromolecular Symposia”. ISSN 1022-1360. 181:1 (2002) 479-483.1022-136010.1002/1521-3900(200205)181:1<479::AID-MASY479>3.0.CO;2-Shttp://www3.interscience.wiley.com/cgi-bin/jhome/60500249info: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:RCAAP2023-07-21T12:17:13Zoai:repositorium.sdum.uminho.pt:1822/3354Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:09:47.904518Repositório 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 |
Electronic properties of conjugated polymers studies by quantum molecular dynamics simulations |
title |
Electronic properties of conjugated polymers studies by quantum molecular dynamics simulations |
spellingShingle |
Electronic properties of conjugated polymers studies by quantum molecular dynamics simulations Almeida, A. M. Charge-induced defects Science & Technology |
title_short |
Electronic properties of conjugated polymers studies by quantum molecular dynamics simulations |
title_full |
Electronic properties of conjugated polymers studies by quantum molecular dynamics simulations |
title_fullStr |
Electronic properties of conjugated polymers studies by quantum molecular dynamics simulations |
title_full_unstemmed |
Electronic properties of conjugated polymers studies by quantum molecular dynamics simulations |
title_sort |
Electronic properties of conjugated polymers studies by quantum molecular dynamics simulations |
author |
Almeida, A. M. |
author_facet |
Almeida, A. M. Ramos, Marta M. D. Ribeiro, R. M. |
author_role |
author |
author2 |
Ramos, Marta M. D. Ribeiro, R. M. |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Universidade do Minho |
dc.contributor.author.fl_str_mv |
Almeida, A. M. Ramos, Marta M. D. Ribeiro, R. M. |
dc.subject.por.fl_str_mv |
Charge-induced defects Science & Technology |
topic |
Charge-induced defects Science & Technology |
description |
The growing interest in using organic materials, specifically polymers, as active media for optoelectronic devices demands a deep knowledge of the properties and behaviour at the molecular level. The lack of experimental studies at the molecular scale drives the attention to theoretical methods used to solve the Schrodinger equation of large clusters with suitable approximations. Here we present the structural and dynamic results obtained for individual molecules of poly(p-phenylene vinylene) (PPV) and polydiacetilene (PDA), through self-consistent molecular dynamics calculations with semi-empirical quantum chemistry at the complete neglect of differential overlap (CNDO). |
publishDate |
2002 |
dc.date.none.fl_str_mv |
2002-05 2002-05-01T00:00:00Z |
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/1822/3354 |
url |
http://hdl.handle.net/1822/3354 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
“Macromolecular Symposia”. ISSN 1022-1360. 181:1 (2002) 479-483. 1022-1360 10.1002/1521-3900(200205)181:1<479::AID-MASY479>3.0.CO;2-S http://www3.interscience.wiley.com/cgi-bin/jhome/60500249 |
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 |
Wiley |
publisher.none.fl_str_mv |
Wiley |
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 |
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1799132524703645696 |