Modelling the effect of contact formation on electron transfer in single-molecule device
Autor(a) principal: | |
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Data de Publicação: | 2010 |
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/1822/10982 |
Resumo: | The electric properties of single-molecule devices are very sensitive to details of contact formation between the molecule and the metallic electrodes. However the factors that control the electron transfer through the molecule in these devices, corresponding to slightly different molecule-metal attachments, are not well understood. In this work, we used a self-consistent molecular dynamics method to study the effect of symmetric and asymmetric contact realizations on electron transfer between two metallic electrodes through a spatially symmetric conjugated molecule. Our results showed that both symmetric and asymmetric electron transfer, with respect to voltage inversion, can be obtained with the same molecule in agreement with the experiments. Besides, a central factor determining the asymmetric electron transfer through a symmetric molecule, caused by the asymmetric contact realization, is the oscillation of the entire molecule between both electrodes and its distortion. |
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Modelling the effect of contact formation on electron transfer in single-molecule deviceQuantum modellingElectron transferMolecular wiresEffect of contact formationScience & TechnologyThe electric properties of single-molecule devices are very sensitive to details of contact formation between the molecule and the metallic electrodes. However the factors that control the electron transfer through the molecule in these devices, corresponding to slightly different molecule-metal attachments, are not well understood. In this work, we used a self-consistent molecular dynamics method to study the effect of symmetric and asymmetric contact realizations on electron transfer between two metallic electrodes through a spatially symmetric conjugated molecule. Our results showed that both symmetric and asymmetric electron transfer, with respect to voltage inversion, can be obtained with the same molecule in agreement with the experiments. Besides, a central factor determining the asymmetric electron transfer through a symmetric molecule, caused by the asymmetric contact realization, is the oscillation of the entire molecule between both electrodes and its distortion.FEDERFundação para a Ciência e a Tecnologia (FCT) – POCTI/CTM/41574/2001; CONC-REEQ/443/EEI/2005American Scientific PublishersUniversidade do MinhoRamos, Marta M. D.Correia, Helena M. G.20102010-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/10982eng"Journal of Nanoscience and Nanotechnology". ISSN 1550-7033. 10 (2010) 2570-2574.1550-703310.1166/jnn.2010.1387info: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:RCAAP2023-07-21T12:51:09Zoai:repositorium.sdum.uminho.pt:1822/10982Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:49:59.305938Repositório 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 |
Modelling the effect of contact formation on electron transfer in single-molecule device |
title |
Modelling the effect of contact formation on electron transfer in single-molecule device |
spellingShingle |
Modelling the effect of contact formation on electron transfer in single-molecule device Ramos, Marta M. D. Quantum modelling Electron transfer Molecular wires Effect of contact formation Science & Technology |
title_short |
Modelling the effect of contact formation on electron transfer in single-molecule device |
title_full |
Modelling the effect of contact formation on electron transfer in single-molecule device |
title_fullStr |
Modelling the effect of contact formation on electron transfer in single-molecule device |
title_full_unstemmed |
Modelling the effect of contact formation on electron transfer in single-molecule device |
title_sort |
Modelling the effect of contact formation on electron transfer in single-molecule device |
author |
Ramos, Marta M. D. |
author_facet |
Ramos, Marta M. D. Correia, Helena M. G. |
author_role |
author |
author2 |
Correia, Helena M. G. |
author2_role |
author |
dc.contributor.none.fl_str_mv |
Universidade do Minho |
dc.contributor.author.fl_str_mv |
Ramos, Marta M. D. Correia, Helena M. G. |
dc.subject.por.fl_str_mv |
Quantum modelling Electron transfer Molecular wires Effect of contact formation Science & Technology |
topic |
Quantum modelling Electron transfer Molecular wires Effect of contact formation Science & Technology |
description |
The electric properties of single-molecule devices are very sensitive to details of contact formation between the molecule and the metallic electrodes. However the factors that control the electron transfer through the molecule in these devices, corresponding to slightly different molecule-metal attachments, are not well understood. In this work, we used a self-consistent molecular dynamics method to study the effect of symmetric and asymmetric contact realizations on electron transfer between two metallic electrodes through a spatially symmetric conjugated molecule. Our results showed that both symmetric and asymmetric electron transfer, with respect to voltage inversion, can be obtained with the same molecule in agreement with the experiments. Besides, a central factor determining the asymmetric electron transfer through a symmetric molecule, caused by the asymmetric contact realization, is the oscillation of the entire molecule between both electrodes and its distortion. |
publishDate |
2010 |
dc.date.none.fl_str_mv |
2010 2010-01-01T00:00:00Z |
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/1822/10982 |
url |
http://hdl.handle.net/1822/10982 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
"Journal of Nanoscience and Nanotechnology". ISSN 1550-7033. 10 (2010) 2570-2574. 1550-7033 10.1166/jnn.2010.1387 |
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 |
American Scientific Publishers |
publisher.none.fl_str_mv |
American Scientific Publishers |
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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1799133083045199872 |