A theoretical study of acrylonitrile adsorption on Si(001)
The 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 t...
| Autores: | , , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2004 |
| País: | Brasil |
| Recursos: | Universidade de Brasília (UnB) |
| Repositorio: | Repositório Institucional da UnB |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.unb.br:10482/26253 |
| Acesso em linha: | http://repositorio.unb.br/handle/10482/26253 https://dx.doi.org/10.1590/S0103-97332004000400052 |
| Access Level: | acceso abierto |
| Palavra-chave: | Silício Adsorção |
| Resumo: | The 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. |
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