A comparison between the absorption properties of the regular and Fs-defected MgO (100) surface (Articolo in rivista)

Type

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

Label

• A comparison between the absorption properties of the regular and Fs-defected MgO (100) surface (Articolo in rivista) (literal)

Anno

• 2007-01-01T00:00:00+01:00 (literal)

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

• 10.1007/s00214-007-0324-4 (literal)

Alternative label

• Barcaro G., Causà M., Fortunelli A. (2007)
  A comparison between the absorption properties of the regular and Fs-defected MgO (100) surface
  in Theoretical Chemistry accounts (Print); Springer, New York (Stati Uniti d'America)
  (literal)

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

• Barcaro G., Causà M., Fortunelli A. (literal)

Pagina inizio

• 807 (literal)

Pagina fine

• 812 (literal)

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

• 118 (literal)

Rivista

• Theoretical Chemistry accounts (Rivista)

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

• 6 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• IPCF-CNR (literal)

Titolo

• A comparison between the absorption properties of the regular and Fs-defected MgO (100) surface (literal)

Abstract

• The electron density, the electrostatic potential and the electric field of the MgO (100) surface, both regular and containing an oxygen vacancy (Fs center), are compared in order to understand the modifications induced in the surface-absorbate interaction by the presence of the defect, with particular attention to the metal-oxide case. The spindensity for a gold atom absorbing on the most characteristic sites of the regular and Fs-defected surface is also shown. It is found that in the defected surface the electron pair in the vacancy protrudes appreciably out of the surface, thus shifting the electrostatic potential to negative values (but producing a similar electric field) and being able to chemically interact with neighboring absorbed species. These results rationalize the rotational invariance and double frustration effects previously described for the metal/Fs-defected MgO (100) surface. (literal)

Editore

• Springer (Editore)

Prodotto di

• Struttura e dinamica in sistemi autoorganizzati e cooperativi (MD.P01.012.001) (Modulo)
• Istituto per i processi chimico-fisici (IPCF) (Istituto)

Autore CNR

• ALESSANDRO FORTUNELLI (Persona)

Incoming links:

Prodotto

• Istituto per i processi chimico-fisici (IPCF) (Istituto)
• Struttura e dinamica in sistemi autoorganizzati e cooperativi (MD.P01.012.001) (Modulo)

Autore CNR di

• ALESSANDRO FORTUNELLI (Persona)

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

• Theoretical Chemistry accounts (Rivista)

Editore di

• Springer (Editore)