| DC Field | Value | Language |
|---|
| dc.contributor.author | Miotto, Ronei | pt_BR |
| dc.contributor.author | Oliveira, M. C. | pt_BR |
| dc.contributor.author | Pinto, M. M. | pt_BR |
| dc.contributor.author | León-Pérez, F. de | pt_BR |
| dc.contributor.author | Ferraz, Armando Corbani | pt_BR |
| dc.date.accessioned | 2017-12-07T04:39:32Z | - |
| dc.date.available | 2017-12-07T04:39:32Z | - |
| dc.date.issued | 2004-06 | pt_BR |
| dc.identifier.citation | 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. | pt_BR |
| dc.identifier.uri | http://repositorio.unb.br/handle/10482/26252 | - |
| dc.language.iso | en | pt_BR |
| dc.publisher | Sociedade Brasileira de Física | pt_BR |
| dc.rights | Acesso Aberto | pt_BR |
| dc.title | CH3CN on Si(001) : adsorption geometries and electronic structure | pt_BR |
| dc.type | Artigo | pt_BR |
| dc.subject.keyword | Silício | - |
| dc.subject.keyword | Adsorção | - |
| dc.subject.keyword | Estrutura eletrônica | - |
| dc.rights.license | Brazilian 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. | - |
| dc.identifier.doi | https://dx.doi.org/10.1590/S0103-97332004000400045 | pt_BR |
| dc.description.abstract1 | 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. | - |
| Appears in Collections: | Artigos publicados em periódicos e afins
|
