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

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] cy...

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Detalles Bibliográficos
Autores: Miotto, Ronei, Oliveira, M. C., Pinto, M. M., León-Pérez, F. de, Ferraz, Armando Corbani
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2004
País:Brasil
Institución:Universidade de Brasília (UnB)
Repositorio:Repositório Institucional da UnB
Idioma:inglés
OAI Identifier:oai:repositorio.unb.br:10482/26252
Acceso en línea:http://repositorio.unb.br/handle/10482/26252
https://dx.doi.org/10.1590/S0103-97332004000400045
Access Level:acceso abierto
Palabra clave:Silício
Adsorção
Estrutura eletrônica
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spelling CH3CN on Si(001) : adsorption geometries and electronic structureSilícioAdsorçãoEstrutura 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.Sociedade Brasileira de Física2017-12-07T04:39:32Z2017-12-07T04:39:32Z2004-06info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfMIOTTO, 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/S0103-97332004000400045Brazilian 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/openAccessengreponame:Repositório Institucional da UnBinstname:Universidade de Brasília (UnB)instacron:UNBMiotto, RoneiOliveira, M. C.Pinto, M. M.León-Pérez, F. deFerraz, Armando Corbani2023-05-27T00:19:54Zoai:repositorio.unb.br:10482/26252Repositório InstitucionalPUBhttps://repositorio.unb.br/oai/requestrepositorio@unb.bropendoar:2023-05-27T00:19:54Repositório Institucional da UnB - Universidade de Brasília (UnB)false
dc.title.none.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
dc.creator.none.fl_str_mv Miotto, Ronei
Oliveira, M. C.
Pinto, M. M.
León-Pérez, F. de
Ferraz, Armando Corbani
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.subject.por.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.none.fl_str_mv 2004-06
2017-12-07T04:39:32Z
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.uri.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.
http://repositorio.unb.br/handle/10482/26252
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
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Sociedade Brasileira de Física
publisher.none.fl_str_mv Sociedade Brasileira de Física
dc.source.none.fl_str_mv reponame:Repositório Institucional da UnB
instname:Universidade de Brasília (UnB)
instacron:UNB
instname_str Universidade de Brasília (UnB)
instacron_str UNB
institution UNB
reponame_str Repositório Institucional da UnB
collection Repositório Institucional da UnB
repository.name.fl_str_mv Repositório Institucional da UnB - Universidade de Brasília (UnB)
repository.mail.fl_str_mv repositorio@unb.br
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score 15,228081

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