CH3CN on Si(001): Adsorption Geometries and Electronic Structure
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| Format: | Artículo científico |
| Language: | en |
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Sociedade Brasileira de Física
2004
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| _version_ | 1876451123992199168 |
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| author | F. de León Pérez |
| author_facet | F. de León Pérez |
| contents | CH3CN on Si(001): Adsorption Geometries and Electronic Structure F. de León Pérez M. C. Oliveira M. M. Pinto R. Miotto A. C. Ferraz Física, Astronomía y Matemáticas In this work we employ the state of the art pseudopotential method, within a generalized gradient approximationto the density functional theory, to investigate the adsorption process of acetonitrile on the silicon surface. Ourfirst-principles calculations indicate that CH3CN adsorbs via a [2+2] cycloaddition reaction through the C´Ngroup 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. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434444 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_46434444 |
| institution | Redalyc |
| language | en |
| publishDate | 2004 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | CH3CN on Si(001): Adsorption Geometries and Electronic Structure F. de León Pérez Física, Astronomía y Matemáticas CH3CN on Si(001): Adsorption Geometries and Electronic Structure F. de León Pérez M. C. Oliveira M. M. Pinto R. Miotto A. C. Ferraz Física, Astronomía y Matemáticas In this work we employ the state of the art pseudopotential method, within a generalized gradient approximationto the density functional theory, to investigate the adsorption process of acetonitrile on the silicon surface. Ourfirst-principles calculations indicate that CH3CN adsorbs via a [2+2] cycloaddition reaction through the C´Ngroup 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. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434444 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 | CH3CN on Si(001): Adsorption Geometries and Electronic Structure |
| topic | Física, Astronomía y Matemáticas |
| url | https://www.redalyc.org/articulo.oa?id=46434444 |