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.

Documentos Relacionados

• First-principles study of the adsorption of PH3 on Ge(001) and Si(001) surfaces
• Adsorption of C2H2-C2O3 on Si(001)
• A theoretical study of acrylonitrile adsorption on Si(001)
• Glycine adsorption on silicon (001)
• Scaling laws in PZT thin films grown on Si(001) and Nb-Doped SrTiO3(001) substrates