CH3CN on Si(001): adsorption geometries and electronic structure
AUTOR(ES)
Miotto, R., Oliveira, M. C., Pinto, M. M., León-Pérez, F. de, Ferraz, A. C.
FONTE
Brazilian Journal of Physics
DATA DE PUBLICAÇÃO
2004-06
RESUMO
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 CºN 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.