A theoretical study of acrylonitrile adsorption on Si(001)

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorLeón-Pérez, F. de-
Autor(es): dc.creatorMiotto, Ronei-
Autor(es): dc.creatorFerraz, Armando Corbani-
Data de aceite: dc.date.accessioned2024-07-22T13:18:54Z-
Data de disponibilização: dc.date.available2024-07-22T13:18:54Z-
Data de envio: dc.date.issued2017-12-07-
Data de envio: dc.date.issued2017-12-07-
Data de envio: dc.date.issued2004-06-
Fonte completa do material: dc.identifierhttp://repositorio.unb.br/handle/10482/26253-
Fonte completa do material: dc.identifierhttps://dx.doi.org/10.1590/S0103-97332004000400052-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/822761-
Descrição: dc.descriptionThe 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.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Publicador: dc.publisherSociedade Brasileira de Física-
Direitos: dc.rightsAcesso Aberto-
Direitos: dc.rightsBrazilian 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/kGdvV3YDMDKQjwQ8kddhtRx/?lang=en#. Acesso em: 10 set. 2021.-
Palavras-chave: dc.subjectSilício-
Palavras-chave: dc.subjectAdsorção-
Título: dc.titleA theoretical study of acrylonitrile adsorption on Si(001)-
Aparece nas coleções:Repositório Institucional – UNB

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