Exploració per autor "Ricart Pla, Josep Manel"
Ara es mostren els items 1-4 de 4
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Ab initio cluster model study of geometry and bonding character of atomic nitrogen chemisorbed on the Cu(100) and Ag(100) surfaces
Ricart Pla, Josep Manel; Torras Costa, Juan; Rubio, Jaime; Illas, Francesc (1997-03-10)
Article
Accés restringit per política de l'editorialThe chemisorption of atomic nitrogen on the four-fold site Cu(100) and Ag(100) surfaces has been modeled by Cu5N, AgsN and Cu41N cluster models. For these clusters, ab initio Hartree Fock electronic wave functions have ... -
Chemisorption of molecular oxygen on Cu(1 0 0): a Hartree¿Fock and density functional study
Torras Costa, Juan; Lacaze-Dufaure, C.; Russo, Beniamino; Ricart Pla, Josep Manel (2001-02-20)
Article
Accés restringit per política de l'editorialThe 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 ... -
Cluster model study of the chemisorption of atomic carbon on Si(100) surfaces
Torras Costa, Juan; Ricart Pla, Josep Manel; Vilarrubias, Pere; Fraxedas, J. (1997-02-02)
Article
Accés restringit per política de l'editorialStructural parameters for chemisorption of atomic carbon above a Si(100) surface have been obtained through a Si35H 32 cluster model and a MINDO/3 hamiltonian. The most stable position has been found to be the bridge one ... -
Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag ( 100) surfaces
Torras Costa, Juan; Toscano, M; Ricart Pla, Josep Manel; Russo, Beniamino (1997-05-23)
Article
Accés restringit per política de l'editorialDensity 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) ...