Computer simulation of electron transfer in molecular electronic devices
Autor(a) principal: | |
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Data de Publicação: | 2005 |
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/1822/3566 |
Resumo: | The study of electron transfer through individual molecules bound to metal electrodes has become important due to the potential application in molecular electronic devices. Since the electronic and atomic motions in these molecules influence each other they need to be treated self-consistently. We have used self-consistent quantum chemistry molecular dynamics calculations to discuss some of the issues related to electron transfer through a spatially symmetric [9,10-Bis((2′-para-mercaptophenyl)-ethinyl)-anthracene] and an asymmetric [1,4-Bis((2′-para-mercaptophenyl)-ethinyl)-2-acetyl-amino-5-nitro-benzene] molecule bound to metal electrodes. Specifically addressed are the effects of voltage inversion on electron transfer between electrodes through both molecules. Our results show an electron transfer behaviour that reproduces the spatial symmetry of the molecules in agreement with experimental current-voltage data. The change in time of electron density and dimerisation at specific atomic sites is also discussed. |
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Computer simulation of electron transfer in molecular electronic devicesQuantum modellingElectron transferMolecular wiresScience & TechnologyThe study of electron transfer through individual molecules bound to metal electrodes has become important due to the potential application in molecular electronic devices. Since the electronic and atomic motions in these molecules influence each other they need to be treated self-consistently. We have used self-consistent quantum chemistry molecular dynamics calculations to discuss some of the issues related to electron transfer through a spatially symmetric [9,10-Bis((2′-para-mercaptophenyl)-ethinyl)-anthracene] and an asymmetric [1,4-Bis((2′-para-mercaptophenyl)-ethinyl)-2-acetyl-amino-5-nitro-benzene] molecule bound to metal electrodes. Specifically addressed are the effects of voltage inversion on electron transfer between electrodes through both molecules. Our results show an electron transfer behaviour that reproduces the spatial symmetry of the molecules in agreement with experimental current-voltage data. The change in time of electron density and dimerisation at specific atomic sites is also discussed.Fundação para a Ciência e a Tecnologia (FCT) - Programa Operacional “Ciência , Tecnologia, Inovação” - POCTI/CTM/41574/2001, SFRH/BD/11231/2002.Comunidade Europeia (CE). Fundo Europeu de Desenvolvimento Regional (FEDER).ElsevierUniversidade do MinhoCorreia, Helena M. G.Ramos, Marta M. D.2005-122005-12-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/3566eng"Materials Science and Engineering C". ISSN 0928-4931. 25 (2005) 686.0928-493110.1016/j.msec.2005.06.028http://www.elsevier.com/wps/find/journaldescription.cws_home/524175/description#descriptionhttp://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TXG-4GMS95Y-3-M&_cdi=5590&_user=2459786&_orig=search&_coverDate=12%2F31%2F2005&_sk=999749994&view=c&wchp=dGLbVlb-zSkWz&md5=12528fd734734accf86d1900583b34dc&ie=/sdarticle.pdfinfo: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:RCAAP2023-07-21T12:13:38Zoai:repositorium.sdum.uminho.pt:1822/3566Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:05:47.341332Repositório 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 |
Computer simulation of electron transfer in molecular electronic devices |
title |
Computer simulation of electron transfer in molecular electronic devices |
spellingShingle |
Computer simulation of electron transfer in molecular electronic devices Correia, Helena M. G. Quantum modelling Electron transfer Molecular wires Science & Technology |
title_short |
Computer simulation of electron transfer in molecular electronic devices |
title_full |
Computer simulation of electron transfer in molecular electronic devices |
title_fullStr |
Computer simulation of electron transfer in molecular electronic devices |
title_full_unstemmed |
Computer simulation of electron transfer in molecular electronic devices |
title_sort |
Computer simulation of electron transfer in molecular electronic devices |
author |
Correia, Helena M. G. |
author_facet |
Correia, Helena M. G. Ramos, Marta M. D. |
author_role |
author |
author2 |
Ramos, Marta M. D. |
author2_role |
author |
dc.contributor.none.fl_str_mv |
Universidade do Minho |
dc.contributor.author.fl_str_mv |
Correia, Helena M. G. Ramos, Marta M. D. |
dc.subject.por.fl_str_mv |
Quantum modelling Electron transfer Molecular wires Science & Technology |
topic |
Quantum modelling Electron transfer Molecular wires Science & Technology |
description |
The study of electron transfer through individual molecules bound to metal electrodes has become important due to the potential application in molecular electronic devices. Since the electronic and atomic motions in these molecules influence each other they need to be treated self-consistently. We have used self-consistent quantum chemistry molecular dynamics calculations to discuss some of the issues related to electron transfer through a spatially symmetric [9,10-Bis((2′-para-mercaptophenyl)-ethinyl)-anthracene] and an asymmetric [1,4-Bis((2′-para-mercaptophenyl)-ethinyl)-2-acetyl-amino-5-nitro-benzene] molecule bound to metal electrodes. Specifically addressed are the effects of voltage inversion on electron transfer between electrodes through both molecules. Our results show an electron transfer behaviour that reproduces the spatial symmetry of the molecules in agreement with experimental current-voltage data. The change in time of electron density and dimerisation at specific atomic sites is also discussed. |
publishDate |
2005 |
dc.date.none.fl_str_mv |
2005-12 2005-12-01T00:00:00Z |
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/1822/3566 |
url |
http://hdl.handle.net/1822/3566 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
"Materials Science and Engineering C". ISSN 0928-4931. 25 (2005) 686. 0928-4931 10.1016/j.msec.2005.06.028 http://www.elsevier.com/wps/find/journaldescription.cws_home/524175/description#description http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TXG-4GMS95Y-3-M&_cdi=5590&_user=2459786&_orig=search&_coverDate=12%2F31%2F2005&_sk=999749994&view=c&wchp=dGLbVlb-zSkWz&md5=12528fd734734accf86d1900583b34dc&ie=/sdarticle.pdf |
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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799132470834102272 |