Quantum size effects on chemisorption properties: CO on ultrathin Cu films from first principles (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Quantum size effects on chemisorption properties: CO on ultrathin Cu films from first principles (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1103/PhysRevB.84.205452 (literal)

Alternative label

• Mouketo, L.; Binggeli, N.; M'Passi-Mabiala, B. (2011)
  Quantum size effects on chemisorption properties: CO on ultrathin Cu films from first principles
  in Physical review. B, Condensed matter and materials physics
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Mouketo, L.; Binggeli, N.; M'Passi-Mabiala, B. (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 84 (literal)

Rivista

• Physical review. B, Condensed matter and materials physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 8 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 20 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Univ Marien NGouabi; Univ Douala; Abdus Salam International Centre for Theoretical Physics; IOM CNR DEMOCRITOS Natl Simulat Ctr (literal)

Titolo

• Quantum size effects on chemisorption properties: CO on ultrathin Cu films from first principles (literal)

Abstract

• We address, by means of ab initio calculations, the origin of the correlation that has been observed experimentally between the chemisorption energy of CO on nanoscale Cu(001) supported films and quantum-size effects. The calculated chemisorption energy shows systematic oscillations, as a function of film thickness, with a periodicity corresponding to that of quantum-well states at (Gamma) over bar crossing the Fermi energy. We explain this trend based on the oscillations, with film thickness, of the decay length on the vacuum side of the quantum-well states at the Fermi energy. Contrary to previous suggestions, we find that the actual oscillations with film thickness of the density of states per atom of the film at the Fermi energy cannot account for the observed trend in the chemisorption energy. (literal)

Prodotto di

• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)

Autore CNR

• NADIA ARLETTE BINGGELI (Unità di personale esterno)

Incoming links:

Autore CNR di

• NADIA ARLETTE BINGGELI (Unità di personale esterno)

Prodotto

• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Physical review. B, Condensed matter and materials physics (Rivista)