A theoretical study of acrylonitrile adsorption on Si(001)

Detalhes bibliográficos
Autor(a) principal: León-Pérez,F. de
Data de Publicação: 2004
Outros Autores: Miotto,R., Ferraz,A. C.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Journal of Physics
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000400052
Resumo: The present work is a comparative study of possible adsorption structures of the conjugated molecule acrylonitrile on Si(001) employing the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory. In the recent literature it is proposed the interaction of acrylonitrile with Si(001) through a cycloaddition reaction of the cyano group, in competition with the bounding of the two outer atoms of the molecule skeleton with the Si dimer in cross-dimer and cross-trench geometries; between other geometries like which correspond the reaction of the C = C bond with a Si dimer. Starting from a large number of configurations our calculations favor the planar cycloaddition through the terminal N and C atoms on the Si dimer. In this way we explain the electronic and vibrational features obtained experimentally.
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spelling A theoretical study of acrylonitrile adsorption on Si(001)The present work is a comparative study of possible adsorption structures of the conjugated molecule acrylonitrile on Si(001) employing the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory. In the recent literature it is proposed the interaction of acrylonitrile with Si(001) through a cycloaddition reaction of the cyano group, in competition with the bounding of the two outer atoms of the molecule skeleton with the Si dimer in cross-dimer and cross-trench geometries; between other geometries like which correspond the reaction of the C = C bond with a Si dimer. Starting from a large number of configurations our calculations favor the planar cycloaddition through the terminal N and C atoms on the Si dimer. In this way we explain the electronic and vibrational features obtained experimentally.Sociedade Brasileira de Física2004-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000400052Brazilian Journal of Physics v.34 n.2b 2004reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332004000400052info:eu-repo/semantics/openAccessLeón-Pérez,F. deMiotto,R.Ferraz,A. C.eng2004-08-31T00:00:00Zoai:scielo:S0103-97332004000400052Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2004-08-31T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false
dc.title.none.fl_str_mv A theoretical study of acrylonitrile adsorption on Si(001)
title A theoretical study of acrylonitrile adsorption on Si(001)
spellingShingle A theoretical study of acrylonitrile adsorption on Si(001)
León-Pérez,F. de
title_short A theoretical study of acrylonitrile adsorption on Si(001)
title_full A theoretical study of acrylonitrile adsorption on Si(001)
title_fullStr A theoretical study of acrylonitrile adsorption on Si(001)
title_full_unstemmed A theoretical study of acrylonitrile adsorption on Si(001)
title_sort A theoretical study of acrylonitrile adsorption on Si(001)
author León-Pérez,F. de
author_facet León-Pérez,F. de
Miotto,R.
Ferraz,A. C.
author_role author
author2 Miotto,R.
Ferraz,A. C.
author2_role author
author
dc.contributor.author.fl_str_mv León-Pérez,F. de
Miotto,R.
Ferraz,A. C.
description The present work is a comparative study of possible adsorption structures of the conjugated molecule acrylonitrile on Si(001) employing the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory. In the recent literature it is proposed the interaction of acrylonitrile with Si(001) through a cycloaddition reaction of the cyano group, in competition with the bounding of the two outer atoms of the molecule skeleton with the Si dimer in cross-dimer and cross-trench geometries; between other geometries like which correspond the reaction of the C = C bond with a Si dimer. Starting from a large number of configurations our calculations favor the planar cycloaddition through the terminal N and C atoms on the Si dimer. In this way we explain the electronic and vibrational features obtained experimentally.
publishDate 2004
dc.date.none.fl_str_mv 2004-06-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000400052
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000400052
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-97332004000400052
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
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 Brazilian Journal of Physics v.34 n.2b 2004
reponame:Brazilian Journal of Physics
instname:Sociedade Brasileira de Física (SBF)
instacron:SBF
instname_str Sociedade Brasileira de Física (SBF)
instacron_str SBF
institution SBF
reponame_str Brazilian Journal of Physics
collection Brazilian Journal of Physics
repository.name.fl_str_mv Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)
repository.mail.fl_str_mv sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br
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