CH3CN on Si(001) : adsorption geometries and electronic structure
Tallennettuna:
| Päätekijä: | |
|---|---|
| Julkaisupäivä: | 2004 |
| Muut tekijät: | , , , |
| Aineistotyyppi: | Article |
| Kieli: | eng |
| Lähde: | Repositório Institucional da UnB |
| Download full: | http://repositorio.unb.br/handle/10482/26252 https://dx.doi.org/10.1590/S0103-97332004000400045 |
Yhteenveto: | 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. |
| _version_ | 1871442444042633216 |
|---|---|
| author | Miotto, Ronei |
| author2 | Oliveira, M. C. Pinto, M. M. León-Pérez, F. de Ferraz, Armando Corbani |
| author2_role | author author author author |
| author_browse | Ferraz, Armando Corbani León-Pérez, F. de Miotto, Ronei Oliveira, M. C. Pinto, M. M. |
| author_facet | Miotto, Ronei Oliveira, M. C. Pinto, M. M. León-Pérez, F. de Ferraz, Armando Corbani |
| author_role | author |
| bitstream.checksum.fl_str_mv | b3e1767e1337a46ba7a073d9b10ac047 |
| bitstream.checksumAlgorithm.fl_str_mv | MD5 |
| bitstream.url.fl_str_mv | http://repositorio2.unb.br/jspui/bitstream/10482/26252/1/ARTIGO_CH3CNSiAdsorption.pdf |
| collection | Repositório Institucional da UnB |
| dc.contributor.author.fl_str_mv | Miotto, Ronei Oliveira, M. C. Pinto, M. M. León-Pérez, F. de Ferraz, Armando Corbani |
| dc.date.accessioned.fl_str_mv | 2017-12-07T04:39:32Z |
| dc.date.available.fl_str_mv | 2017-12-07T04:39:32Z |
| dc.date.issued.fl_str_mv | 2004-06 |
| 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.doi.pt_BR.fl_str_mv | https://dx.doi.org/10.1590/S0103-97332004000400045 |
| dc.identifier.uri.fl_str_mv | http://repositorio.unb.br/handle/10482/26252 |
| dc.language.iso.fl_str_mv | eng |
| dc.publisher.none.fl_str_mv | Sociedade Brasileira de Física |
| dc.rights.driver.fl_str_mv | info:eu-repo/semantics/openAccess |
| dc.source.none.fl_str_mv | reponame:Repositório Institucional da UnB instname:Universidade de Brasília (UnB) instacron:UNB |
| dc.subject.keyword.none.fl_str_mv | Silício Adsorção Estrutura eletrônica |
| dc.title.pt_BR.fl_str_mv | CH3CN on Si(001) : adsorption geometries and electronic structure |
| dc.type.driver.fl_str_mv | info:eu-repo/semantics/article |
| dc.type.status.fl_str_mv | info:eu-repo/semantics/publishedVersion |
| 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. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UNB_a8d01bd94ffa91981bb8b4da99e06eaf |
| 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. |
| instacron_str | UNB |
| institution | UNB |
| instname_str | Universidade de Brasília (UnB) |
| language | eng |
| network_acronym_str | UNB |
| network_name_str | Repositório Institucional da UnB |
| oai_identifier_str | oai:repositorio.unb.br:10482/26252 |
| publishDate | 2004 |
| publishDateSort | 2004 |
| publisher.none.fl_str_mv | Sociedade Brasileira de Física |
| reponame_str | Repositório Institucional da UnB |
| repository.mail.fl_str_mv | repositorio@unb.br |
| repository.name.fl_str_mv | Repositório Institucional da UnB - Universidade de Brasília (UnB) |
| repository_id_str | |
| 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: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) |
| spellingShingle | CH3CN on Si(001) : adsorption geometries and electronic structure Miotto, Ronei Silício Adsorção Estrutura eletrônica |
| status_str | publishedVersion |
| title | 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_short | CH3CN on Si(001) : adsorption geometries and electronic structure |
| title_sort | CH3CN on Si(001) : adsorption geometries and electronic structure |
| topic | Silício Adsorção Estrutura eletrônica |
| url | http://repositorio.unb.br/handle/10482/26252 https://dx.doi.org/10.1590/S0103-97332004000400045 |