Quantum molecular dynamics simulations of conjugated polymers
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/1822/3343 |
Resumo: | The softness of conjugated polymers leads to strong coupling between polymer's electrons and lattice vibrations. Therefore, it is necessary to perform quantum molecular dynamics computer simulations in order to study their electronic and optical properties at molecular level. We have used self-consistent molecular dynamics calculations with interatomic forces evaluated from quantum mechanical calculations at the complete neglect of differential overlap level to discuss some of the issues relating to the electronic processes involved in polydiacetylene and poly(p-phenylene vinylene). Specifically addressed are the charge induced structural changes of the polymer chains and the intra-molecular charge mobility. The change in the chemical potential of individual polymer strands at zero temperature is also discussed. Our results suggest a geometrical distortion in the bond length distribution relative to the uncharged chains which is accompanied by changes in atomic charges at the distortion site. The charge carrier mobility is predicted to depend on the strength of the electric field, in accordance with experiments. |
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Quantum molecular dynamics simulations of conjugated polymersQuantum molecular dynamicsConjugated polymersCharge-induced defectsScience & TechnologyThe softness of conjugated polymers leads to strong coupling between polymer's electrons and lattice vibrations. Therefore, it is necessary to perform quantum molecular dynamics computer simulations in order to study their electronic and optical properties at molecular level. We have used self-consistent molecular dynamics calculations with interatomic forces evaluated from quantum mechanical calculations at the complete neglect of differential overlap level to discuss some of the issues relating to the electronic processes involved in polydiacetylene and poly(p-phenylene vinylene). Specifically addressed are the charge induced structural changes of the polymer chains and the intra-molecular charge mobility. The change in the chemical potential of individual polymer strands at zero temperature is also discussed. Our results suggest a geometrical distortion in the bond length distribution relative to the uncharged chains which is accompanied by changes in atomic charges at the distortion site. The charge carrier mobility is predicted to depend on the strength of the electric field, in accordance with experiments.ElsevierUniversidade do MinhoAlmeida, A. M.Ramos, Marta M. D.Cadilhe, A. M.2002-052002-05-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/3343eng"Computational Materials Science". ISSN 0927-0256. 24 (2002) 54-57.0927-025610.1016/S0927-0256(02)00189-1http://www.sciencedirect.com/science/article/pii/S0927025602001891info: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:RCAAP2023-07-21T12:20:18Zoai:repositorium.sdum.uminho.pt:1822/3343Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:13:24.678548Repositório 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 |
Quantum molecular dynamics simulations of conjugated polymers |
title |
Quantum molecular dynamics simulations of conjugated polymers |
spellingShingle |
Quantum molecular dynamics simulations of conjugated polymers Almeida, A. M. Quantum molecular dynamics Conjugated polymers Charge-induced defects Science & Technology |
title_short |
Quantum molecular dynamics simulations of conjugated polymers |
title_full |
Quantum molecular dynamics simulations of conjugated polymers |
title_fullStr |
Quantum molecular dynamics simulations of conjugated polymers |
title_full_unstemmed |
Quantum molecular dynamics simulations of conjugated polymers |
title_sort |
Quantum molecular dynamics simulations of conjugated polymers |
author |
Almeida, A. M. |
author_facet |
Almeida, A. M. Ramos, Marta M. D. Cadilhe, A. M. |
author_role |
author |
author2 |
Ramos, Marta M. D. Cadilhe, A. 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. Cadilhe, A. M. |
dc.subject.por.fl_str_mv |
Quantum molecular dynamics Conjugated polymers Charge-induced defects Science & Technology |
topic |
Quantum molecular dynamics Conjugated polymers Charge-induced defects Science & Technology |
description |
The softness of conjugated polymers leads to strong coupling between polymer's electrons and lattice vibrations. Therefore, it is necessary to perform quantum molecular dynamics computer simulations in order to study their electronic and optical properties at molecular level. We have used self-consistent molecular dynamics calculations with interatomic forces evaluated from quantum mechanical calculations at the complete neglect of differential overlap level to discuss some of the issues relating to the electronic processes involved in polydiacetylene and poly(p-phenylene vinylene). Specifically addressed are the charge induced structural changes of the polymer chains and the intra-molecular charge mobility. The change in the chemical potential of individual polymer strands at zero temperature is also discussed. Our results suggest a geometrical distortion in the bond length distribution relative to the uncharged chains which is accompanied by changes in atomic charges at the distortion site. The charge carrier mobility is predicted to depend on the strength of the electric field, in accordance with experiments. |
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/1822/3343 |
url |
http://hdl.handle.net/1822/3343 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
"Computational Materials Science". ISSN 0927-0256. 24 (2002) 54-57. 0927-0256 10.1016/S0927-0256(02)00189-1 http://www.sciencedirect.com/science/article/pii/S0927025602001891 |
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 |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
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 |
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RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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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 |
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1799132573250617344 |