A theoretical study of acrylonitrile adsorption on Si(001)
Guardado en:
| Autor principal: | |
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| Fecha de Publicación: | 2004 |
| Otros Autores: | , |
| Formato: | Article |
| Lenguaje: | eng |
| Fuente: | Repositório Institucional da UnB |
| Download full: | http://repositorio.unb.br/handle/10482/26253 https://dx.doi.org/10.1590/S0103-97332004000400052 |
Sumario: | 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. |
| Sumario: | 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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