CH3CN on Si(001) : adsorption geometries and electronic structure
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] cy...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2004 |
| País: | Brasil |
| Institución: | Universidade de Brasília (UnB) |
| Repositorio: | Repositório Institucional da UnB |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.unb.br:10482/26252 |
| Acceso en línea: | http://repositorio.unb.br/handle/10482/26252 https://dx.doi.org/10.1590/S0103-97332004000400045 |
| Access Level: | acceso abierto |
| Palabra clave: | Silício Adsorção Estrutura eletrônica |
| Sumario: | 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. |
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