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Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag ( 100) surfaces

Autor
Torras, J.; Toscano, M.; Russo, N.; Ricart, J.M.
Tipus d'activitat
Article en revista
Revista
Journal of molecular catalysis A. Chemical
Data de publicació
1997-05-23
Volum
119
Número
1-3
Pàgina inicial
387
Pàgina final
392
DOI
https://doi.org/10.1016/S1381-1169(96)00502-X Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/6694 Obrir en finestra nova
URL
http://dx.doi.org/10.1016/S1381-1169(96)00502-X Obrir en finestra nova
Resum
Density functional calculations which explicitly use the density gradient type nonlocal corrections to exchange and correlation are reported for the adsorption of atomic nitrogen and oxygen on the four-fold sites of (100) copper and silver surfaces simulated by Cu, and Ag, clusters. Binding energies, equilibrium distances and harmonic vibrational frequencies are in good agreement with the available experimental and high level theoretical data. An ionic contribution is found in the bonds between ...
Citació
Torras, J. [et al.]. Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag ( 100) surfaces. "Journal of molecular catalysis A. Chemical", 23 Maig 1997, vol. 119, núm. 1-3, p. 387-392.
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants

  • Torras Costa, Juan  (autor)
  • Toscano, M  (autor)
  • Russo, Nino  (autor)
  • Ricart Pla, Josep Manel  (autor)