CH3CN on Si(001) : adsorption geometries and electronic structure

Detalhes bibliográficos
Autor(a) principal: Miotto, Ronei
Data de Publicação: 2004
Outros Autores: Oliveira, M. C., Pinto, M. M., León-Pérez, F. de, Ferraz, Armando Corbani
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UnB
Texto Completo: http://repositorio.unb.br/handle/10482/26252
https://dx.doi.org/10.1590/S0103-97332004000400045
Resumo: In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of acetonitrile on the silicon surface. Our first-principles calculations indicate that CH3CN adsorbs via a [2+2] cycloaddition reaction through the C<FONT FACE=Symbol>º</FONT>N group with an adsorption energy around 35 kcal/mol, close to the 30 kcal/mol estimated by Tao and co-workers. The electronic structure and the surface states calculated for the adsorbed system are also discussed.
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spelling Miotto, RoneiOliveira, M. C.Pinto, M. M.León-Pérez, F. deFerraz, Armando Corbani2017-12-07T04:39:32Z2017-12-07T04:39:32Z2004-06MIOTTO, R. et al. CH3CN on Si(001): adsorption geometries and electronic structure. Brazilian Journal of Physics, v. 34, n. 2b, p. 690-691, jun. 2004. DOI: https://doi.org/10.1590/S0103-97332004000400045. Disponível em: https://www.scielo.br/j/bjp/a/nBzDNz93Wr39mPtVYJmzyBw/?lang=en#. Acesso em: 10 set. 2021.http://repositorio.unb.br/handle/10482/26252https://dx.doi.org/10.1590/S0103-97332004000400045Sociedade Brasileira de FísicaBrazilian Journal of Physics - This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License (CC BY NC). Fonte: https://www.scielo.br/j/bjp/a/nBzDNz93Wr39mPtVYJmzyBw/?lang=en#. Acesso em: 10 set. 2021.info:eu-repo/semantics/openAccessCH3CN on Si(001) : adsorption geometries and electronic structureinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleSilícioAdsorçãoEstrutura eletrônicaIn this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of acetonitrile on the silicon surface. Our first-principles calculations indicate that CH3CN adsorbs via a [2+2] cycloaddition reaction through the C<FONT FACE=Symbol>º</FONT>N group with an adsorption energy around 35 kcal/mol, close to the 30 kcal/mol estimated by Tao and co-workers. The electronic structure and the surface states calculated for the adsorbed system are also discussed.engreponame:Repositório Institucional da UnBinstname:Universidade de Brasília (UnB)instacron:UNBORIGINALARTIGO_CH3CNSiAdsorption.pdfARTIGO_CH3CNSiAdsorption.pdfapplication/pdf129934http://repositorio2.unb.br/jspui/bitstream/10482/26252/1/ARTIGO_CH3CNSiAdsorption.pdfb3e1767e1337a46ba7a073d9b10ac047MD51open access10482/262522023-05-26 21:19:54.632open accessoai:repositorio2.unb.br:10482/26252Biblioteca Digital de Teses e DissertaçõesPUBhttps://repositorio.unb.br/oai/requestopendoar:2023-05-27T00:19:54Repositório Institucional da UnB - Universidade de Brasília (UnB)false
dc.title.pt_BR.fl_str_mv CH3CN on Si(001) : adsorption geometries and electronic structure
title CH3CN on Si(001) : adsorption geometries and electronic structure
spellingShingle CH3CN on Si(001) : adsorption geometries and electronic structure
Miotto, Ronei
Silício
Adsorção
Estrutura eletrônica
title_short CH3CN on Si(001) : adsorption geometries and electronic structure
title_full CH3CN on Si(001) : adsorption geometries and electronic structure
title_fullStr CH3CN on Si(001) : adsorption geometries and electronic structure
title_full_unstemmed CH3CN on Si(001) : adsorption geometries and electronic structure
title_sort CH3CN on Si(001) : adsorption geometries and electronic structure
author Miotto, Ronei
author_facet Miotto, Ronei
Oliveira, M. C.
Pinto, M. M.
León-Pérez, F. de
Ferraz, Armando Corbani
author_role author
author2 Oliveira, M. C.
Pinto, M. M.
León-Pérez, F. de
Ferraz, Armando Corbani
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Miotto, Ronei
Oliveira, M. C.
Pinto, M. M.
León-Pérez, F. de
Ferraz, Armando Corbani
dc.subject.keyword.none.fl_str_mv Silício
Adsorção
Estrutura eletrônica
topic Silício
Adsorção
Estrutura eletrônica
description In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of acetonitrile on the silicon surface. Our first-principles calculations indicate that CH3CN adsorbs via a [2+2] cycloaddition reaction through the C<FONT FACE=Symbol>º</FONT>N group with an adsorption energy around 35 kcal/mol, close to the 30 kcal/mol estimated by Tao and co-workers. The electronic structure and the surface states calculated for the adsorbed system are also discussed.
publishDate 2004
dc.date.issued.fl_str_mv 2004-06
dc.date.accessioned.fl_str_mv 2017-12-07T04:39:32Z
dc.date.available.fl_str_mv 2017-12-07T04:39:32Z
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.citation.fl_str_mv MIOTTO, R. et al. CH3CN on Si(001): adsorption geometries and electronic structure. Brazilian Journal of Physics, v. 34, n. 2b, p. 690-691, jun. 2004. DOI: https://doi.org/10.1590/S0103-97332004000400045. Disponível em: https://www.scielo.br/j/bjp/a/nBzDNz93Wr39mPtVYJmzyBw/?lang=en#. Acesso em: 10 set. 2021.
dc.identifier.uri.fl_str_mv http://repositorio.unb.br/handle/10482/26252
dc.identifier.doi.pt_BR.fl_str_mv https://dx.doi.org/10.1590/S0103-97332004000400045
identifier_str_mv MIOTTO, R. et al. CH3CN on Si(001): adsorption geometries and electronic structure. Brazilian Journal of Physics, v. 34, n. 2b, p. 690-691, jun. 2004. DOI: https://doi.org/10.1590/S0103-97332004000400045. Disponível em: https://www.scielo.br/j/bjp/a/nBzDNz93Wr39mPtVYJmzyBw/?lang=en#. Acesso em: 10 set. 2021.
url http://repositorio.unb.br/handle/10482/26252
https://dx.doi.org/10.1590/S0103-97332004000400045
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.publisher.none.fl_str_mv Sociedade Brasileira de Física
publisher.none.fl_str_mv Sociedade Brasileira de Física
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instname:Universidade de Brasília (UnB)
instacron:UNB
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institution UNB
reponame_str Repositório Institucional da UnB
collection Repositório Institucional da UnB
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