Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: A density functional study (Articolo in rivista)

Type

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

Label

• Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: A density functional study (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

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

• 10.1103/PhysRevB.85.165412 (literal)

Alternative label

• Sclauzero, Gabriele; Dal Corso, Andrea; Smogunov, Alexander (2012)
  Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: A density functional study
  in Physical review. B, Condensed matter and materials physics
  (literal)

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

• Sclauzero, Gabriele; Dal Corso, Andrea; Smogunov, Alexander (literal)

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

• 85 (literal)

Rivista

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

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

• 10 (literal)

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

• 16 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• International School for Advanced Studies; IOM CNR Democritos; Abdus Salam International Centre for Theoretical Physics; Voronezh State University (literal)

Titolo

• Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: A density functional study (literal)

Abstract

• CO adsorption on an Au monatomic chain is studied within density functional theory in nanocontact geometries as a function of the contact stretching. We compare the bridge and atop adsorption sites of CO, finding that the bridge site is energetically favored at all strains studied here. Atop adsorption gives rise to an almost complete suppression of the ballistic conductance of the nanocontact, while adsorption at the bridge site results in a conductance value close to 0.6G(0), in agreement with previous experimental data. We show that only the bridge site can qualitatively account for the evolution of the conductance as a function of the contact stretching observed in the experimental conductance traces. The numerical discrepancy between the theoretical and experimental conductance slopes is rationalized through a simple model for the elastic response of the metallic leads. We also verify that our conductance values are not affected by the specific choice of the nanocontact geometry by comparing two different atomistic models for the tips. (literal)

Prodotto di

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

Autore CNR

• ANDREA DAL CORSO (Unità di personale esterno)
• GABRIELE SCLAUZERO (Persona)

Incoming links:

Autore CNR di

• ANDREA DAL CORSO (Unità di personale esterno)
• GABRIELE SCLAUZERO (Persona)

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)