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

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorMiotto, Ronei-
Autor(es): dc.creatorOliveira, M. C.-
Autor(es): dc.creatorPinto, M. M.-
Autor(es): dc.creatorLeón-Pérez, F. de-
Autor(es): dc.creatorFerraz, Armando Corbani-
Data de aceite: dc.date.accessioned2024-07-22T11:59:56Z-
Data de disponibilização: dc.date.available2024-07-22T11:59:56Z-
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/10482/26252-
Fonte completa do material: dc.identifierhttps://dx.doi.org/10.1590/S0103-97332004000400045-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/793796-
Descrição: dc.descriptionIn 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.-
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/nBzDNz93Wr39mPtVYJmzyBw/?lang=en#. Acesso em: 10 set. 2021.-
Palavras-chave: dc.subjectSilício-
Palavras-chave: dc.subjectAdsorção-
Palavras-chave: dc.subjectEstrutura eletrônica-
Título: dc.titleCH3CN on Si(001) : adsorption geometries and electronic structure-
Aparece nas coleções:Repositório Institucional – UNB

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