Carregant...
Carregant...

Vés al contingut (premeu Retorn)

Ab initio cluster model study of geometry and bonding character of atomic nitrogen chemisorbed on the Cu(100) and Ag(100) surfaces

Autor
Ricart, J.M.; Torras, J.; Rubio, J.; Illas, F.
Tipus d'activitat
Article en revista
Revista
Surface science
Data de publicació
1997-03-10
Volum
374
Número
1-3
Pàgina inicial
31
Pàgina final
43
DOI
https://doi.org/10.1016/S0039-6028(96)01245-9 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/6692 Obrir en finestra nova
URL
http://dx.doi.org/10.1016/S0039-6028(96)01245-9 Obrir en finestra nova
Resum
The 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 been obtained and the chemisorption bond analyzed using a variety of techniques. In particular, the interaction energy has been decomposed by means of the constrained space orbital variation (CSOV), method. To obtain a reliable description of the interaction energy, electronic cor...
Citació
Ricart, J.M. [et al.]. Ab initio cluster model study of geometry and bonding character of atomic nitrogen chemisorbed on the Cu(100) and Ag(100) surfaces. "Surface science", 10 Març 1997, vol. 374, núm. 1-3, p. 31-43.
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

  • Ricart Pla, Josep Manel  (autor)
  • Torras Costa, Juan  (autor)
  • Rubio Martínez, Jaime  (autor)
  • Illas, Francesc  (autor)