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] 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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Sociedade Brasileira de Física
2004
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oai:scielo:S0103-973320040004000452004-08-31CH3CN on Si(001): adsorption geometries and electronic structureMiotto,R.Oliveira,M. C.Pinto,M. M.León-Pérez,F. deFerraz,A. C.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.info:eu-repo/semantics/openAccessSociedade Brasileira de FísicaBrazilian Journal of Physics v.34 n.2b 20042004-06-01info:eu-repo/semantics/articletext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000400045en10.1590/S0103-97332004000400045 |
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Miotto,R. Oliveira,M. C. Pinto,M. M. León-Pérez,F. de Ferraz,A. C. |
| spellingShingle |
Miotto,R. Oliveira,M. C. Pinto,M. M. León-Pérez,F. de Ferraz,A. C. CH3CN on Si(001): adsorption geometries and electronic structure |
| author_facet |
Miotto,R. Oliveira,M. C. Pinto,M. M. León-Pérez,F. de Ferraz,A. C. |
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Miotto,R. |
| title |
CH3CN on Si(001): adsorption geometries and electronic structure |
| title_short |
CH3CN on Si(001): adsorption geometries and electronic structure |
| title_full |
CH3CN on Si(001): adsorption geometries and electronic structure |
| title_fullStr |
CH3CN on Si(001): adsorption geometries and electronic structure |
| title_full_unstemmed |
CH3CN on Si(001): adsorption geometries and electronic structure |
| title_sort |
ch3cn on si(001): adsorption geometries and electronic structure |
| description |
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. |
| publisher |
Sociedade Brasileira de Física |
| publishDate |
2004 |
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http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000400045 |
| work_keys_str_mv |
AT miottor ch3cnonsi001adsorptiongeometriesandelectronicstructure AT oliveiramc ch3cnonsi001adsorptiongeometriesandelectronicstructure AT pintomm ch3cnonsi001adsorptiongeometriesandelectronicstructure AT leonperezfde ch3cnonsi001adsorptiongeometriesandelectronicstructure AT ferrazac ch3cnonsi001adsorptiongeometriesandelectronicstructure |
| _version_ |
1756407306696785920 |