INVESTIGADORES
BRANDA Maria Marta
artículos
Título:
Theoretical study of N2O2 interaction with BaO(100) surface
Autor/es:
R.M. FERULLO, S.A. FUENTE, M.M. BRANDA, N.J. CASTELLANI
Revista:
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM
Editorial:
Elsevier
Referencias:
Año: 2007 vol. 818 p. 57 - 64
ISSN:
0166-1280
Resumen:
In this work, the adsorption of the NO dimer on BaO(100) was studied using the density functional theory (DFT). N2O2 interacts
with the surface mainly in three different ways. In the more favoured orientation it adsorbs N-down forming a partially covalent bond
with the surface with a charge electron delocalization over the adsorbate. In Tilted and O-down orientations, the dimer interacts in an
electrostatic way with the surface Ba cations. The latter bonding modes are possible because an almost full electronic transfer from BaO
to N2O2 takes place, producing the N2O2
species. In all these cases, the N?N distance of dimer decreases substantially due to the occupation
of its 2b1 orbital, which has a very strong N?N bonding character. The results suggest that the formation of NO dimer should take
place only at relatively high NO coverages.