A Theoretical Study of Acrylonitrile Adsorption on Si(001)
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| Formato: | Artículo científico |
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| Lenguaje: | en |
| Publicado: |
Sociedade Brasileira de Física
2004
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| contents | A Theoretical Study of Acrylonitrile Adsorption on Si(001) Física, Astronomía y Matemáticas The present work is a comparative study of possible adsorption structures of the conjugated molecule acrylonitrileon Si(001) employing the state of the art pseudopotential method, within a generalized gradient approximationto the density functional theory. In the recent literature it is proposed the interaction of acrylonitrilewith Si(001) through a cycloaddition reaction of the cyano group, in competition with the bounding of the twoouter atoms of the molecule skeleton with the Si dimer in cross-dimer and cross-trench geometries; betweenother geometries like which correspond the reaction of the C = C bond with a Si dimer. Starting from a largenumber of configurations our calculations favor the planar cycloaddition through the terminal N and C atomson the Si dimer. In this way we explain the electronic and vibrational features obtained experimentally. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434451 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2B Vol.34 |
| format | Artículo científico |
| id | redalyc_46434451 |
| institution | Redalyc |
| language | en |
| publishDate | 2004 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | A Theoretical Study of Acrylonitrile Adsorption on Si(001) Física, Astronomía y Matemáticas A Theoretical Study of Acrylonitrile Adsorption on Si(001) Física, Astronomía y Matemáticas The present work is a comparative study of possible adsorption structures of the conjugated molecule acrylonitrileon Si(001) employing the state of the art pseudopotential method, within a generalized gradient approximationto the density functional theory. In the recent literature it is proposed the interaction of acrylonitrilewith Si(001) through a cycloaddition reaction of the cyano group, in competition with the bounding of the twoouter atoms of the molecule skeleton with the Si dimer in cross-dimer and cross-trench geometries; betweenother geometries like which correspond the reaction of the C = C bond with a Si dimer. Starting from a largenumber of configurations our calculations favor the planar cycloaddition through the terminal N and C atomson the Si dimer. In this way we explain the electronic and vibrational features obtained experimentally. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434451 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2B Vol.34 |
| title | A Theoretical Study of Acrylonitrile Adsorption on Si(001) |
| topic | Física, Astronomía y Matemáticas |
| url | https://www.redalyc.org/articulo.oa?id=46434451 |