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Chemisorption of molecular oxygen on Cu(1 0 0): a Hartree¿Fock and density functional study

Autor
Torras, J.; Lacaze-Dufaure, C.; Russo, N.; Ricart, J.M.
Tipus d'activitat
Article en revista
Revista
Journal of molecular catalysis A. Chemical
Data de publicació
2001-02-20
Volum
167
Número
1-2
Pàgina inicial
109
Pàgina final
113
DOI
https://doi.org/10.1016/S1381-1169(00)00497-0 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/6696 Obrir en finestra nova
URL
http://dx.doi.org/10.1016/S1381-1169(00)00497-0 Obrir en finestra nova
Resum
The interaction of molecular oxygen with the Cu(1 0 0) surface has been studied by using both Hartree–Fock and density functional methods in the framework of the cluster model approach. In this study, we have used the Cu8(6,2) cluster in order to simulate the O2 molecular adsorption on different high symmetry chemisorption sites (top–top, bridge–fourfold, bridge–top, fourfold–fourfold) on the Cu(1 0 0) surface. High level non-local density functional (NLSD) computations indicate that t...
Citació
Torras, J. [et al.]. Chemisorption of molecular oxygen on Cu(1 0 0): a Hartree¿Fock and density functional study. "Journal of molecular catalysis A. Chemical", 20 Febrer 2001, vol. 167, núm. 1-2, p. 109-113.
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)
  • Lacaze-Dufaure, C.  (autor)
  • Russo, Nino  (autor)
  • Ricart Pla, Josep Manel  (autor)